Hymenoside T



Compound IDCDAMM01935
Common nameHymenoside T
IUPAC name[3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate
Molecular formulaC18H24O9

Experimental data

Retention time28.28
Adduct[M+H]+
Actual mz385.152
Theoretical mz385.149
Error7.59
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.128

Identifiers and class information

Inchi keyNNYUPPPAKLXEOF-BZVJDROZNA-N
SmilesO=C(OCC1OC(OCC(=CCO)C)C(O)C(O)C1O)C2=CC=C(O)C=C2
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    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)2
    Predicted central nervous system activity (CNS)-2
    Molecular weight (mol_MW)384.382
    Computed dipole moment(dipole)3.416
    Total solvent accessible surface area (SASA)676.249
    Hydrophobic component of SASA (FOSA)248.633
    Hydrophilic component of SASA (FISA)271.601
    Pie component of the SASA (PISA)156.015
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1194.14
    Number of hydrogen bond donors (donorHB)5
    Number of hydrogen bond acceptors (accptHB)12.95
    Free energy of solvation of dipole (dip^2/V)0.0097715
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0428202
    Globularity descriptor (glob)0.804936
    Predicted polarizability in cubic angstroms (QPpolrz)35.42
    Predicted hexadecane/gas partition coefficient (QPlogPC16)13.476
    Predicted octanol/gas partition coefficient (QPlogPoct)26.202
    Predicted water/gas partition coefficient (QPlogPw)21.687
    Predicted octanol/water partition coefficient (QPlogPo/w)-0.518
    Predicted aqueous solubility (QPlogS)-2.57
    Conformation-independent predicted aqueous solubility (CIQPlogS)-2.443
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.432
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)26.322
    Predicted brain/blood partition coefficient (QPlogBB)-2.954
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)9.703
    Predicted skin permeability, log Kp (QPlogKp)-4.823
    PM3 calculated ionization potential (IP(ev))9.599
    PM3 calculated electron affinity (EA(eV))0.465
    Number of likely metabolic reactions (#metab)7
    Prediction of binding to human serum albumin (QPlogKhsa)-0.956
    Predicted qualitative human oral absorption (HumanOralAbsorption)2
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)49.333
    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)159.726
    Number of nitrogen and oxygen atoms (#NandO)9
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    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
    P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
    P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
    P11940PABPC1Polyadenylate-binding protein 1T58679SwissTargetPrediction
    P43166CA7Carbonic anhydrase VIIT37541SEA
    Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
    P15121AKR1B1Aldose reductaseT26623SwissTargetPrediction
    P29275ADORA2BAdenosine A2b receptorT86679SwissTargetPrediction
    P00491PNPPurine nucleoside phosphorylaseT78198SwissTargetPrediction
    P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
    P17706PTPN2T-cell protein-tyrosine phosphataseT49156SwissTargetPrediction
    Q14534SQLESqualene monooxygenase (by homology)T93344SwissTargetPrediction
    P05121SERPINE1Plasminogen activator inhibitor-1T15556SwissTargetPrediction and SEA
    P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
    P18054ALOX12Arachidonate 12-lipoxygenaseT35527SwissTargetPrediction
    P00742F10Thrombin and coagulation factor XT84631SwissTargetPrediction
    P11387TOP1DNA topoisomerase IT09826SwissTargetPrediction
    P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
    Q02750MAP2K1Dual specificity mitogen-activated protein kinase kinase 1T99057SwissTargetPrediction
    P15692VEGFAVascular endothelial growth factor AT20761SEA
    P05230FGF1Acidic fibroblast growth factorT18639SEA
    P09038FGF2Basic fibroblast growth factorT31621SEA
    P55263ADKAdenosine kinaseT91661SwissTargetPrediction
    Q99808SLC29A1Equilibrative nucleoside transporter 1T13491SwissTargetPrediction
    P16109SELPP-selectinT10965SEA
    P01112HRASTransforming protein p21/H-Ras-1T71081SwissTargetPrediction
    O76074PDE5APhosphodiesterase 5AT07663SwissTargetPrediction
    P60568IL2Interleukin-2T61698SEA
    Q9NUW8TDP1Tyrosyl-DNA phosphodiesterase 1T33492SwissTargetPrediction and SEA
    P17931LGALS3Galectin-3T72038SwissTargetPrediction and SEA
    P14679TYRTyrosinaseT97035SEA
    Q9GZQ4NMUR2Neuromedin-U receptor 2T04210SEA
    Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
    Q15391P2RY14Purinergic receptor P2Y14T16555SEA
    P11717IGF2RInsulin-like growth factor II receptorT59550SEA
    Q99417MYCBPMYCBP messenger RNAT37298SEA
    P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA

    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
    T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
    T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
    T58679DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11940PABPC1
    T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
    T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
    T26623DI0298Neuropathy[ICD-11: 8C0Z]P15121AKR1B1
    T26623DI0366Rheumatoid arthritis[ICD-11: FA20]P15121AKR1B1
    T86679DI0180Herpes simplex infection[ICD-11: 1F00]P29275ADORA2B
    T86679DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P29275ADORA2B
    T78198DI0120Diabetes mellitus[ICD-11: 5A10]P00491PNP
    T78198DI0167Gout[ICD-11: FA25]P00491PNP
    T78198DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00491PNP
    T78198DI0283Mycosis fungoides[ICD-11: 2B01]P00491PNP
    T78198DI0351Psoriasis[ICD-11: EA90]P00491PNP
    T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
    T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
    T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
    T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
    T49156DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P17706PTPN2
    T93344DI0118Dermatophytosis[ICD-11: 1F28]Q14534SQLE
    T93344DI0385Skin fungal infection disorder[ICD-11: EA60]Q14534SQLE
    T15556DI0037Asthma[ICD-11: CA23]P05121SERPINE1
    T15556DI0405Thrombosis[ICD-11: DB61-GB90]P05121SERPINE1
    T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
    T84631DI0053Blood-forming organ disease[ICD-11: 3C0Z]P00742F10
    T84631DI0080Christmas disease[ICD-11: 3B11]P00742F10
    T84631DI0091Coagulation defect[ICD-11: 3B10]P00742F10
    T84631DI0103Coronary thrombosis[ICD-11: BA43]P00742F10
    T84631DI0114Deep vein thrombosis[ICD-11: BD71]P00742F10
    T84631DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P00742F10
    T84631DI0405Thrombosis[ICD-11: DB61-GB90]P00742F10
    T84631DI0433Venous thromboembolism[ICD-11: BD72]P00742F10
    T09826DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P11387TOP1
    T09826DI0095Colorectal cancer[ICD-11: 2B91]P11387TOP1
    T09826DI0238Lung cancer[ICD-11: 2C25]P11387TOP1
    T09826DI0321Ovarian cancer[ICD-11: 2C73]P11387TOP1
    T09826DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11387TOP1
    T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
    T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
    T99057DI0262Metastatic tumour[ICD-11: 2D50-2E2Z]Q02750MAP2K1
    T99057DI0336Phakomatoses/hamartoneoplastic syndrome[ICD-11: LD2D]Q02750MAP2K1
    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
    T91661DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P55263ADK
    T13491DI0030Angina pectoris[ICD-11: BA40]Q99808SLC29A1
    T10965DI0088Circulatory system disease[ICD-11: BE2Z]P16109SELP
    T10965DI0381Sickle-cell disorder[ICD-11: 3A51]P16109SELP
    T07663DI0190Hypertension[ICD-11: BA00-BA04]O76074PDE5A
    T07663DI0213Innate/adaptive immunodeficiency[ICD-11: 4A00]O76074PDE5A
    T07663DI0378Sexual dysfunction[ICD-11: HA00-HA01]O76074PDE5A
    T07663DI0411Tonus and reflex abnormality[ICD-11: MB47]O76074PDE5A
    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
    T97035DI0007Acquired hypermelanosis[ICD-11: ED60]P14679TYR
    T97035DI0008Acquired hypomelanotic disorder[ICD-11: ED63]P14679TYR
    T59550DI0146Fibrosis[ICD-11: GA14-GC01]P11717IGF2R
    T59550DI0368Sarcoidosis[ICD-11: 4B20]P11717IGF2R
    T37298DI0235Liver cancer[ICD-11: 2C12]Q99417MYCBP
    T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1

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