4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose



Compound IDCDAMM01701
Common name4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose
IUPAC name6-[4,5-dihydroxy-2-(4,5,6-trihydroxyoxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
Molecular formulaC17H28O15

Experimental data

Retention time9.06
Adduct[M+H]+
Actual mz473.151
Theoretical mz473.15
Error2.38
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.5543

Identifiers and class information

Inchi keyXZGRJCXNJVJWKJ-UHFFFAOYNA-N
SmilesO=C(O)C1OC(OC2C(O)C(O)COC2OC3COC(O)C(O)C3O)C(O)C(O)C1OC
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)9
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)13
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)472.399
Computed dipole moment(dipole)6.352
Total solvent accessible surface area (SASA)653.45
Hydrophobic component of SASA (FOSA)303.065
Hydrophilic component of SASA (FISA)350.385
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1236.67
Number of hydrogen bond donors (donorHB)8
Number of hydrogen bond acceptors (accptHB)24.1
Free energy of solvation of dipole (dip^2/V)0.0326241
Index of cohesive interaction in solids (ACxDN^.5/SA)0.104316
Globularity descriptor (glob)0.852684
Predicted polarizability in cubic angstroms (QPpolrz)34.99
Predicted hexadecane/gas partition coefficient (QPlogPC16)13.992
Predicted octanol/gas partition coefficient (QPlogPoct)37.056
Predicted water/gas partition coefficient (QPlogPw)36.262
Predicted octanol/water partition coefficient (QPlogPo/w)-4.055
Predicted aqueous solubility (QPlogS)-1.08
Conformation-independent predicted aqueous solubility (CIQPlogS)0.074
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.108
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)1.193
Predicted brain/blood partition coefficient (QPlogBB)-3.433
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.436
Predicted skin permeability, log Kp (QPlogKp)-6.729
PM3 calculated ionization potential (IP(ev))10.74
PM3 calculated electron affinity (EA(eV))-0.495
Number of likely metabolic reactions (#metab)7
Prediction of binding to human serum albumin (QPlogKhsa)-1.905
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
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)237.368
Number of nitrogen and oxygen atoms (#NandO)15
Number of violations of Lipinski’s rule of five (RuleOfFive)2
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P10635CYP2D6Cytochrome P450 2D6T57392SwissTargetPrediction
P14416DRD2Dopamine D2 receptorT67162SwissTargetPrediction
P28223HTR2ASerotonin 2a (5-HT2a) receptorT32060SwissTargetPrediction
P28335HTR2CSerotonin 2c (5-HT2c) receptorT83813SwissTargetPrediction
P41595HTR2BSerotonin 2b (5-HT2b) receptorT31204SwissTargetPrediction
P08913ADRA2AAlpha-2a adrenergic receptorT11448SwissTargetPrediction
P28222HTR1BSerotonin 1b (5-HT1b) receptorT07806SwissTargetPrediction
P50406HTR6Serotonin 6 (5-HT6) receptorT16691SwissTargetPrediction
P28845HSD11B111-beta-hydroxysteroid dehydrogenase 1T65200SwissTargetPrediction
P11473VDRVitamin D receptorT34234SwissTargetPrediction
P35462DRD3Dopamine D3 receptorT02551SwissTargetPrediction
P21728DRD1Dopamine D1 receptorT22118SwissTargetPrediction
P18825ADRA2CAdrenergic receptor alpha-2T01777SwissTargetPrediction
P25100ADRA1DAlpha-1d adrenergic receptorT53381SwissTargetPrediction
P41145OPRK1Kappa Opioid receptorT60693SwissTargetPrediction
P25105PTAFRPlatelet activating factor receptorT87023SwissTargetPrediction
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
P23415GLRA1Glycine receptor subunit alpha-1T50269SwissTargetPrediction
P48167GLRBGlycine receptorT55285SwissTargetPrediction
P17931LGALS3Galectin-3T72038SwissTargetPrediction
P35813PPM1AProtein phosphatase 2C alphaT55260SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T57392DI0214Insomnia[ICD-11: 7A00-7A0Z]P10635CYP2D6
T67162DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P14416DRD2
T67162DI0025Alzheimer disease[ICD-11: 8A20]P14416DRD2
T67162DI0037Asthma[ICD-11: CA23]P14416DRD2
T67162DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P14416DRD2
T67162DI0051Bipolar disorder[ICD-11: 6A60]P14416DRD2
T67162DI0063Breathing abnormality[ICD-11: MD11]P14416DRD2
T67162DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P14416DRD2
T67162DI0073Cerebral ischaemia[ICD-11: 8B1Z]P14416DRD2
T67162DI0117Depression[ICD-11: 6A70-6A7Z]P14416DRD2
T67162DI0124Digestive system disease[ICD-11: DE2Z]P14416DRD2
T67162DI0137Essential hypertension[ICD-11: BA00]P14416DRD2
T67162DI0142Faecal incontinence[ICD-11: ME07]P14416DRD2
T67162DI0156Gangrene[ICD-11: MC85]P14416DRD2
T67162DI0166Glaucoma[ICD-11: 9C61]P14416DRD2
T67162DI0175Heart failure[ICD-11: BD10-BD1Z]P14416DRD2
T67162DI0185Hyperaemia[ICD-11: 9A61-9B7Y]P14416DRD2
T67162DI0190Hypertension[ICD-11: BA00-BA04]P14416DRD2
T67162DI0196Hypotension[ICD-11: BA20-BA21]P14416DRD2
T67162DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]P14416DRD2
T67162DI0214Insomnia[ICD-11: 7A00-7A0Z]P14416DRD2
T67162DI0222Itching[ICD-11: 1F28-1G07]P14416DRD2
T67162DI0264Migraine[ICD-11: 8A80]P14416DRD2
T67162DI0293Nausea/vomiting[ICD-11: MD90]P14416DRD2
T67162DI0324Pain[ICD-11: MG30-MG3Z]P14416DRD2
T67162DI0331Parkinsonism[ICD-11: 8A00]P14416DRD2
T67162DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P14416DRD2
T67162DI0340Postpartum haemorrhage[ICD-11: JA43]P14416DRD2
T67162DI0354Psychotic disorder[ICD-11: 6A20-6A25]P14416DRD2
T67162DI0356Pulmonary hypertension[ICD-11: BB01]P14416DRD2
T67162DI0370Schizophrenia[ICD-11: 6A20]P14416DRD2
T67162DI0396Substance abuse[ICD-11: 6C40]P14416DRD2
T67162DI0408Thyrotoxicosis[ICD-11: 5A02]P14416DRD2
T67162DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P14416DRD2
T32060DI0009Acute diabete complication[ICD-11: 5A2Y]P28223HTR2A
T32060DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P28223HTR2A
T32060DI0073Cerebral ischaemia[ICD-11: 8B1Z]P28223HTR2A
T32060DI0270Mood disorder[ICD-11: 6A60-6E23]P28223HTR2A
T32060DI0331Parkinsonism[ICD-11: 8A00]P28223HTR2A
T32060DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28223HTR2A
T32060DI0370Schizophrenia[ICD-11: 6A20]P28223HTR2A
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
T11448DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P08913ADRA2A
T11448DI0317Opioid use disorder[ICD-11: 6C43]P08913ADRA2A
T11448DI0396Substance abuse[ICD-11: 6C40]P08913ADRA2A
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
T65200DI0210Influenza[ICD-11: 1E30-1E32]P28845HSD11B1
T65200DI0239Lupus erythematosus[ICD-11: 4A40]P28845HSD11B1
T65200DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P28845HSD11B1
T34234DI0083Chronic kidney disease[ICD-11: GB61]P11473VDR
T34234DI0171Hair/hair growth developmental defect[ICD-11: LC30]P11473VDR
T34234DI0189Hyper-parathyroidism[ICD-11: 5A51]P11473VDR
T34234DI0195Hypo-parathyroidism[ICD-11: 5A50]P11473VDR
T34234DI0266Mineral deficiency[ICD-11: 5B5K]P11473VDR
T34234DI0351Psoriasis[ICD-11: EA90]P11473VDR
T34234DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]P11473VDR
T02551DI0051Bipolar disorder[ICD-11: 6A60]P35462DRD3
T02551DI0331Parkinsonism[ICD-11: 8A00]P35462DRD3
T22118DI0003Abortion[ICD-11: JA00]P21728DRD1
T22118DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21728DRD1
T22118DI0190Hypertension[ICD-11: BA00-BA04]P21728DRD1
T22118DI0331Parkinsonism[ICD-11: 8A00]P21728DRD1
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
T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
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
T50269DI0411Tonus and reflex abnormality[ICD-11: MB47]P23415GLRA1
T55285DI0411Tonus and reflex abnormality[ICD-11: MB47]P48167GLRB
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
T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A

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