Multifidoside C



Compound IDCDAMM03031
Common nameMultifidoside C
IUPAC name2-[(8-hydroxy-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
Molecular formulaC26H44O11

Experimental data

Retention time13.15
Adduct[M+H]+
Actual mz533.3
Theoretical mz533.295
Error8.11
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.623

Identifiers and class information

Inchi keySRVFVAOWBRZFDZ-HAUGHONRNA-N
SmilesOC1COC(OCC2OC(OC3CC4(C)C(O)CCC(=C)C4CC3C(C)C)C(O)C(O)C2O)C(O)C1O
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)4
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)13
    Number of reactive functional groups (#rtvFG)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)532.627
    Computed dipole moment(dipole)4.713
    Total solvent accessible surface area (SASA)770.429
    Hydrophobic component of SASA (FOSA)505.318
    Hydrophilic component of SASA (FISA)240.101
    Pie component of the SASA (PISA)25.01
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1534.51
    Number of hydrogen bond donors (donorHB)7
    Number of hydrogen bond acceptors (accptHB)18.7
    Free energy of solvation of dipole (dip^2/V)0.0144769
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0642182
    Globularity descriptor (glob)0.835113
    Predicted polarizability in cubic angstroms (QPpolrz)47.149
    Predicted hexadecane/gas partition coefficient (QPlogPC16)15.783
    Predicted octanol/gas partition coefficient (QPlogPoct)36.25
    Predicted water/gas partition coefficient (QPlogPw)29.18
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.684
    Predicted aqueous solubility (QPlogS)-2.517
    Conformation-independent predicted aqueous solubility (CIQPlogS)-2.635
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.319
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)52.363
    Predicted brain/blood partition coefficient (QPlogBB)-2.515
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)20.406
    Predicted skin permeability, log Kp (QPlogKp)-4.608
    PM3 calculated ionization potential (IP(ev))9.878
    PM3 calculated electron affinity (EA(eV))-1.032
    Number of likely metabolic reactions (#metab)9
    Prediction of binding to human serum albumin (QPlogKhsa)-0.989
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)14.834
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
    Van der Waals surface area (PSA)174.568
    Number of nitrogen and oxygen atoms (#NandO)11
    Number of violations of Lipinski’s rule of five (RuleOfFive)3
    Number of violations of Jorgensen’s rule of three (RuleOfThree)1

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P08173CHRM4Muscarinic acetylcholine receptor M4T20709SwissTargetPrediction
    P08912CHRM5Muscarinic acetylcholine receptor M5T79961SwissTargetPrediction
    P11229CHRM1Muscarinic acetylcholine receptor M1T28893SwissTargetPrediction
    P20309CHRM3Muscarinic acetylcholine receptor M3T67684SwissTargetPrediction
    P10635CYP2D6Cytochrome P450 2D6T57392SwissTargetPrediction
    P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
    P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
    P04818TYMSThymidylate synthase (by homology)T98397SwissTargetPrediction
    P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
    P28335HTR2CSerotonin 2c (5-HT2c) receptorT83813SwissTargetPrediction
    P41595HTR2BSerotonin 2b (5-HT2b) receptorT31204SwissTargetPrediction
    P28222HTR1BSerotonin 1b (5-HT1b) receptorT07806SwissTargetPrediction
    P50406HTR6Serotonin 6 (5-HT6) receptorT16691SwissTargetPrediction
    P18825ADRA2CAdrenergic receptor alpha-2T01777SwissTargetPrediction
    P25100ADRA1DAlpha-1d adrenergic receptorT53381SwissTargetPrediction
    P62993GRB2Growth factor receptor-bound protein 2T30926SwissTargetPrediction
    P42345MTORSerine/threonine-protein kinase mTORT75243SwissTargetPrediction
    Q16539MAPK14MAP kinase p38 alphaT65864SwissTargetPrediction
    P25105PTAFRPlatelet activating factor receptorT87023SwissTargetPrediction
    P08172CHRM2Muscarinic acetylcholine receptor M2T46185SwissTargetPrediction
    P51449RORCNuclear receptor ROR-gammaT25307SwissTargetPrediction
    P80365HSD11B211-beta-hydroxysteroid dehydrogenase 2T43721SwissTargetPrediction
    P35348ADRA1AAlpha-1a adrenergic receptorT92609SwissTargetPrediction
    P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
    P49810PSEN2Gamma-secretaseT99204SwissTargetPrediction
    P40763STAT3Signal transducer and activator of transcription 3T29130SwissTargetPrediction
    P18089ADRA2BAlpha-2b adrenergic receptorT41580SwissTargetPrediction
    P15692VEGFAVascular endothelial growth factor AT20761SwissTargetPrediction
    P05230FGF1Acidic fibroblast growth factorT18639SwissTargetPrediction
    P09038FGF2Basic fibroblast growth factorT31621SwissTargetPrediction
    Q9Y251HPSEHeparanaseT47623SwissTargetPrediction
    P06493CDK1Cyclin-dependent kinase 1/cyclin B1T49898SwissTargetPrediction
    P05023ATP1A1Sodium/potassium-transporting ATPase alpha-1 chainT40800SwissTargetPrediction
    P31644GABRA5GABA receptor alpha-5 subunitT26368SwissTargetPrediction
    P04629NTRK1Nerve growth factor receptor Trk-AT07173SwissTargetPrediction
    P42574CASP3Caspase-3T57943SwissTargetPrediction
    P55210CASP7Caspase-7T72252SwissTargetPrediction
    P43088PTGFRProstanoid FP receptorT75797SwissTargetPrediction
    P55212CASP6Caspase-6T20600SwissTargetPrediction
    P60568IL2Interleukin-2T61698SwissTargetPrediction
    P17931LGALS3Galectin-3T72038SwissTargetPrediction
    P04746AMY2APancreatic alpha-amylaseT86918SEA
    P14679TYRTyrosinaseT97035SEA
    P21452TACR2Neurokinin 2 receptorT52790SwissTargetPrediction
    P48730CSNK1DCasein kinase I deltaT87109SwissTargetPrediction

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T20709DI0037Asthma[ICD-11: CA23]P08173CHRM4
    T20709DI0141Eye anterior segment structural developmental anomaly[ICD-11: LA11]P08173CHRM4
    T20709DI0166Glaucoma[ICD-11: 9C61]P08173CHRM4
    T20709DI0293Nausea/vomiting[ICD-11: MD90]P08173CHRM4
    T20709DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08173CHRM4
    T79961DI0002Abnormal micturition[ICD-11: MF50]P08912CHRM5
    T79961DI0032Anterior uveitis[ICD-11: 9A96]P08912CHRM5
    T79961DI0034Appearance/behaviour symptom[ICD-11: MB23]P08912CHRM5
    T79961DI0037Asthma[ICD-11: CA23]P08912CHRM5
    T79961DI0061Brain disease[ICD-11: 8C70-8E61]P08912CHRM5
    T79961DI0071Central and peripheral nervous disease[ICD-11: 8A04-8E7Z]P08912CHRM5
    T79961DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P08912CHRM5
    T79961DI0093Cognition symptoms/signs/clinical symptom[ICD-11: MB21]P08912CHRM5
    T79961DI0105Cough[ICD-11: MD12]P08912CHRM5
    T79961DI0124Digestive system disease[ICD-11: DE2Z]P08912CHRM5
    T79961DI0145Female pelvic pain[ICD-11: GA34]P08912CHRM5
    T79961DI0154Functional bladder disorder[ICD-11: GC50]P08912CHRM5
    T79961DI0158Gastritis[ICD-11: DA42]P08912CHRM5
    T79961DI0162General examination[ICD-11: QA00]P08912CHRM5
    T79961DI0166Glaucoma[ICD-11: 9C61]P08912CHRM5
    T79961DI0190Hypertension[ICD-11: BA00-BA04]P08912CHRM5
    T79961DI0208Infectious gastroenteritis/colitis[ICD-11: 1A40]P08912CHRM5
    T79961DI0218Irritable bowel syndrome[ICD-11: DD91]P08912CHRM5
    T79961DI0307Nystagmus[ICD-11: 9C84]P08912CHRM5
    T79961DI0315Oesophagus motility disorder[ICD-11: DA21]P08912CHRM5
    T79961DI0324Pain[ICD-11: MG30-MG3Z]P08912CHRM5
    T79961DI0329Pancreatitis[ICD-11: DC31-DC34]P08912CHRM5
    T79961DI0331Parkinsonism[ICD-11: 8A00]P08912CHRM5
    T79961DI0333Peptic ulcer[ICD-11: DA61]P08912CHRM5
    T79961DI0338Polyuria[ICD-11: MF55]P08912CHRM5
    T79961DI0411Tonus and reflex abnormality[ICD-11: MB47]P08912CHRM5
    T79961DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P08912CHRM5
    T79961DI0424Urgency[ICD-11: N.A.]P08912CHRM5
    T28893DI0001Abdominal pelvic pain[ICD-11: MD81]P11229CHRM1
    T28893DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11229CHRM1
    T28893DI0101Corneal disease[ICD-11: 9A76-9A78]P11229CHRM1
    T28893DI0129Dystonic disorder[ICD-11: 8A02]P11229CHRM1
    T28893DI0154Functional bladder disorder[ICD-11: GC50]P11229CHRM1
    T28893DI0157Gastric ulcer[ICD-11: DA60]P11229CHRM1
    T28893DI0166Glaucoma[ICD-11: 9C61]P11229CHRM1
    T28893DI0186Hyperhidrosis[ICD-11: EE00]P11229CHRM1
    T28893DI0218Irritable bowel syndrome[ICD-11: DD91]P11229CHRM1
    T28893DI0331Parkinsonism[ICD-11: 8A00]P11229CHRM1
    T28893DI0333Peptic ulcer[ICD-11: DA61]P11229CHRM1
    T28893DI0371Sebaceous gland disorder[ICD-11: ED91]P11229CHRM1
    T67684DI0037Asthma[ICD-11: CA23]P20309CHRM3
    T67684DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P20309CHRM3
    T67684DI0154Functional bladder disorder[ICD-11: GC50]P20309CHRM3
    T67684DI0166Glaucoma[ICD-11: 9C61]P20309CHRM3
    T67684DI0293Nausea/vomiting[ICD-11: MD90]P20309CHRM3
    T67684DI0333Peptic ulcer[ICD-11: DA61]P20309CHRM3
    T67684DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P20309CHRM3
    T67684DI0371Sebaceous gland disorder[ICD-11: ED91]P20309CHRM3
    T67684DI0382Sjogren syndrome[ICD-11: 4A43]P20309CHRM3
    T67684DI0411Tonus and reflex abnormality[ICD-11: MB47]P20309CHRM3
    T57392DI0214Insomnia[ICD-11: 7A00-7A0Z]P10635CYP2D6
    T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
    T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
    T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
    T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
    T98397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04818TYMS
    T98397DI0395Stomach cancer[ICD-11: 2B72]P04818TYMS
    T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
    T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
    T83813DI0117Depression[ICD-11: 6A70-6A7Z]P28335HTR2C
    T83813DI0264Migraine[ICD-11: 8A80]P28335HTR2C
    T83813DI0308Obesity[ICD-11: 5B80-5B81]P28335HTR2C
    T83813DI0324Pain[ICD-11: MG30-MG3Z]P28335HTR2C
    T83813DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28335HTR2C
    T31204DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P41595HTR2B
    T31204DI0117Depression[ICD-11: 6A70-6A7Z]P41595HTR2B
    T31204DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P41595HTR2B
    T31204DI0354Psychotic disorder[ICD-11: 6A20-6A25]P41595HTR2B
    T07806DI0264Migraine[ICD-11: 8A80]P28222HTR1B
    T07806DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28222HTR1B
    T07806DI0354Psychotic disorder[ICD-11: 6A20-6A25]P28222HTR1B
    T07806DI0370Schizophrenia[ICD-11: 6A20]P28222HTR1B
    T16691DI0025Alzheimer disease[ICD-11: 8A20]P50406HTR6
    T16691DI0370Schizophrenia[ICD-11: 6A20]P50406HTR6
    T01777DI0166Glaucoma[ICD-11: 9C61]P18825ADRA2C
    T01777DI0190Hypertension[ICD-11: BA00-BA04]P18825ADRA2C
    T01777DI0196Hypotension[ICD-11: BA20-BA21]P18825ADRA2C
    T01777DI0308Obesity[ICD-11: 5B80-5B81]P18825ADRA2C
    T01777DI0310Ocular disease[ICD-11: N.A.]P18825ADRA2C
    T01777DI0396Substance abuse[ICD-11: 6C40]P18825ADRA2C
    T53381DI0166Glaucoma[ICD-11: 9C61]P25100ADRA1D
    T53381DI0175Heart failure[ICD-11: BD10-BD1Z]P25100ADRA1D
    T53381DI0190Hypertension[ICD-11: BA00-BA04]P25100ADRA1D
    T53381DI0348Prostate hyperplasia[ICD-11: GA90]P25100ADRA1D
    T53381DI0378Sexual dysfunction[ICD-11: HA00-HA01]P25100ADRA1D
    T53381DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P25100ADRA1D
    T30926DI0012Acute myeloid leukaemia[ICD-11: 2A60]P62993GRB2
    T30926DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P62993GRB2
    T30926DI0250Mature B-cell lymphoma[ICD-11: 2A85]P62993GRB2
    T30926DI0284Myelodysplastic syndrome[ICD-11: 2A37]P62993GRB2
    T30926DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P62993GRB2
    T75243DI0036Arteries/arterioles disorder[ICD-11: BD52]P42345MTOR
    T75243DI0085Chronic myelomonocytic leukaemia[ICD-11: 2A40]P42345MTOR
    T75243DI0274Multiple myeloma[ICD-11: 2A83]P42345MTOR
    T75243DI0361Renal cell carcinoma[ICD-11: 2C90]P42345MTOR
    T75243DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P42345MTOR
    T75243DI0413Transplant rejection[ICD-11: NE84]P42345MTOR
    T65864DI0102Coronary atherosclerosis[ICD-11: BA52]Q16539MAPK14
    T65864DI0287Myocardial infarction[ICD-11: BA41-BA43]Q16539MAPK14
    T65864DI0366Rheumatoid arthritis[ICD-11: FA20]Q16539MAPK14
    T65864DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]Q16539MAPK14
    T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
    T46185DI0037Asthma[ICD-11: CA23]P08172CHRM2
    T46185DI0166Glaucoma[ICD-11: 9C61]P08172CHRM2
    T46185DI0278Muscle disorder[ICD-11: FB32-FB3Z]P08172CHRM2
    T46185DI0333Peptic ulcer[ICD-11: DA61]P08172CHRM2
    T46185DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08172CHRM2
    T46185DI0371Sebaceous gland disorder[ICD-11: ED91]P08172CHRM2
    T25307DI0042Autoimmune disease[ICD-11: 4A40-4A45]P51449RORC
    T25307DI0107Crohn disease[ICD-11: DD70]P51449RORC
    T25307DI0238Lung cancer[ICD-11: 2C25]P51449RORC
    T25307DI0275Multiple sclerosis[ICD-11: 8A40]P51449RORC
    T25307DI0351Psoriasis[ICD-11: EA90]P51449RORC
    T25307DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P51449RORC
    T43721DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P80365HSD11B2
    T92609DI0190Hypertension[ICD-11: BA00-BA04]P35348ADRA1A
    T92609DI0348Prostate hyperplasia[ICD-11: GA90]P35348ADRA1A
    T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
    T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
    T99204DI0320Osteoarthritis[ICD-11: FA00-FA05]P49810PSEN2
    T99204DI0380Shoulder lesion[ICD-11: FB53]P49810PSEN2
    T99204DI0390Soft tissue disorder[ICD-11: FB56]P49810PSEN2
    T29130DI0351Psoriasis[ICD-11: EA90]P40763STAT3
    T41580DI0396Substance abuse[ICD-11: 6C40]P18089ADRA2B
    T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
    T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
    T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
    T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
    T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
    T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
    T47623DI0020African trypanosomiasis[ICD-11: 1F51]Q9Y251HPSE
    T47623DI0310Ocular disease[ICD-11: N.A.]Q9Y251HPSE
    T49898DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06493CDK1
    T49898DI0238Lung cancer[ICD-11: 2C25]P06493CDK1
    T49898DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P06493CDK1
    T49898DI0250Mature B-cell lymphoma[ICD-11: 2A85]P06493CDK1
    T49898DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06493CDK1
    T40800DI0068Cardiac arrhythmia[ICD-11: BC9Z]P05023ATP1A1
    T40800DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P05023ATP1A1
    T40800DI0101Corneal disease[ICD-11: 9A76-9A78]P05023ATP1A1
    T40800DI0175Heart failure[ICD-11: BD10-BD1Z]P05023ATP1A1
    T40800DI0186Hyperhidrosis[ICD-11: EE00]P05023ATP1A1
    T40800DI0243Malaria[ICD-11: 1F40-1F45]P05023ATP1A1
    T40800DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P05023ATP1A1
    T26368DI0216Intentional self-harm[ICD-11: PC91]P31644GABRA5
    T07173DI0303Non-small-cell lung cancer[ICD-11: 2C25]P04629NTRK1
    T07173DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04629NTRK1
    T57943DI0060Brain cancer[ICD-11: 2A00]P42574CASP3
    T72252DI0110Cystic fibrosis[ICD-11: CA25]P55210CASP7
    T75797DI0003Abortion[ICD-11: JA00]P43088PTGFR
    T75797DI0102Coronary atherosclerosis[ICD-11: BA52]P43088PTGFR
    T75797DI0166Glaucoma[ICD-11: 9C61]P43088PTGFR
    T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
    T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2
    T72038DI0190Hypertension[ICD-11: BA00-BA04]P17931LGALS3
    T72038DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P17931LGALS3
    T72038DI0252Melanoma[ICD-11: 2C30]P17931LGALS3
    T72038DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P17931LGALS3
    T72038DI0351Psoriasis[ICD-11: EA90]P17931LGALS3
    T86918DI0110Cystic fibrosis[ICD-11: CA25]P04746AMY2A
    T86918DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P04746AMY2A
    T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
    T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
    T52790DI0218Irritable bowel syndrome[ICD-11: DD91]P21452TACR2
    T87109DI0249Mature B-cell leukaemia[ICD-11: 2A82]P48730CSNK1D
    T87109DI0326Pancreatic cancer[ICD-11: 2C10]P48730CSNK1D

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