Eustomorusside



Compound IDCDAMM02945
Common nameEustomorusside
IUPAC name4-(1,2-dihydroxyethyl)-4a-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
Molecular formulaC16H24O12

Experimental data

Retention time7.97
Adduct[M+H]+
Actual mz409.137
Theoretical mz409.134
Error7.15
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.4506

Identifiers and class information

Inchi keyGYWSUCYZXMXNFD-QJHXMWNKNA-N
SmilesO=C1OCCC2(O)C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C(O)CO
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Plant source

  • Clitoria ternatea L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)3
    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)12
    Number of reactive functional groups (#rtvFG)3
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)408.358
    Computed dipole moment(dipole)8.399
    Total solvent accessible surface area (SASA)572.009
    Hydrophobic component of SASA (FOSA)225.611
    Hydrophilic component of SASA (FISA)313.711
    Pie component of the SASA (PISA)32.687
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1068.09
    Number of hydrogen bond donors (donorHB)7
    Number of hydrogen bond acceptors (accptHB)19.05
    Free energy of solvation of dipole (dip^2/V)0.0660472
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0881132
    Globularity descriptor (glob)0.883418
    Predicted polarizability in cubic angstroms (QPpolrz)29.198
    Predicted hexadecane/gas partition coefficient (QPlogPC16)12.285
    Predicted octanol/gas partition coefficient (QPlogPoct)31.251
    Predicted water/gas partition coefficient (QPlogPw)29.821
    Predicted octanol/water partition coefficient (QPlogPo/w)-3.338
    Predicted aqueous solubility (QPlogS)-1.125
    Conformation-independent predicted aqueous solubility (CIQPlogS)-0.807
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.574
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)10.495
    Predicted brain/blood partition coefficient (QPlogBB)-2.84
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)3.591
    Predicted skin permeability, log Kp (QPlogKp)-6.034
    PM3 calculated ionization potential (IP(ev))10.339
    PM3 calculated electron affinity (EA(eV))0.36
    Number of likely metabolic reactions (#metab)7
    Prediction of binding to human serum albumin (QPlogKhsa)-1.358
    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)202.102
    Number of nitrogen and oxygen atoms (#NandO)12
    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
    P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
    P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
    O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
    Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
    P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
    P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
    O43451MGAMMaltase-glucoamylaseT92777SwissTargetPrediction
    Q9ULX7CA14Carbonic anhydrase XIVT31992SwissTargetPrediction
    Q04609FOLH1Glutamate carboxypeptidase IIT97071SwissTargetPrediction
    P23975SLC6A2Norepinephrine transporterT21945SwissTargetPrediction
    P00813ADAAdenosine deaminaseT03661SwissTargetPrediction
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    P05230FGF1Acidic fibroblast growth factorT18639SEA
    P09038FGF2Basic fibroblast growth factorT31621SEA
    O60502OGABifunctional protein NCOATT19567SwissTargetPrediction
    P52789HK2Hexokinase type IIT96685SwissTargetPrediction
    P60568IL2Interleukin-2T61698SwissTargetPrediction
    P17931LGALS3Galectin-3T72038SEA
    P04746AMY2APancreatic alpha-amylaseT86918SwissTargetPrediction and SEA
    P14679TYRTyrosinaseT97035SEA
    Q9Y3Q0NAALAD2NAALADase IIT70036SwissTargetPrediction
    Q92820GGHGamma-glutamyl hydrolaseT71646SwissTargetPrediction
    Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
    Q15391P2RY14Purinergic receptor P2Y14T16555SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
    T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
    T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
    T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
    T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
    T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
    T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
    T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
    T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
    T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
    T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
    T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
    T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
    T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
    T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
    T92777DI0009Acute diabete complication[ICD-11: 5A2Y]O43451MGAM
    T92777DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]O43451MGAM
    T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
    T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
    T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
    T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
    T21945DI0013Acute pain[ICD-11: MG31]P23975SLC6A2
    T21945DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P23975SLC6A2
    T21945DI0087Chronic pain[ICD-11: MG30]P23975SLC6A2
    T21945DI0101Corneal disease[ICD-11: 9A76-9A78]P23975SLC6A2
    T21945DI0117Depression[ICD-11: 6A70-6A7Z]P23975SLC6A2
    T21945DI0166Glaucoma[ICD-11: 9C61]P23975SLC6A2
    T21945DI0264Migraine[ICD-11: 8A80]P23975SLC6A2
    T21945DI0301Nicotine use disorder[ICD-11: 6C4A]P23975SLC6A2
    T21945DI0308Obesity[ICD-11: 5B80-5B81]P23975SLC6A2
    T21945DI0324Pain[ICD-11: MG30-MG3Z]P23975SLC6A2
    T21945DI0395Stomach cancer[ICD-11: 2B72]P23975SLC6A2
    T03661DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P00813ADA
    T03661DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00813ADA
    T03661DI0249Mature B-cell leukaemia[ICD-11: 2A82]P00813ADA
    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
    T19567DI0025Alzheimer disease[ICD-11: 8A20]O60502OGA
    T19567DI0331Parkinsonism[ICD-11: 8A00]O60502OGA
    T96685DI0133Epidermal dysplasias[ICD-11: EK90]P52789HK2
    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

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