Logo
  • Home
  • Syndromes
  • Formulas
  • Chinese patent drugs
  • Chinese Medicinal Materials
  • Ingredients
  • Targets
  • Diseases
  • Q&A
  • Tools
    • Data annotation
    • Data Mining
    • Enrichment analysis
    • Network localization and separation
    • Knowledge graph
  • Help
Basic Information
Basic Information
Structure Compound Image
ID TCMI01661
Ingredient name Homoeriodictyol 7-O-glucoside
Formula C22H24O11
PubChem CID 21629877
InChIKey KZQCCKUDYVSOLC-YMTXFHFDSA-N
IUPAC name (2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Canonical SMILES COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Isomeric SMILES COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 464.13 Volume 433.08 Density 1.072
nHA 11 nHD 6 nRot 5
nRing 4 MaxRing 10 nHet 11
Eye Irritation 0.148 fChar 0 nRig 24
Flexibility 0.208 Stereo Centers 6 TPSA 175.37
logS -4.0 logP logD 1.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 464.13 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.351
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.104 H-HT 0.252 DILI 0.944
AMES 0.501 Rat Oral Acute Toxicity 0.247 FDAMDD 0.015
Skin Sensitization 0.665 Carcinogencity 0.779 Eye Corrosion 0.003
Eye Irritation 0.148 Respiratory Toxicity 0.413 Bioconcentration Factors 0.842
IGC50 4.822 LC50FM LC50DM 6.929
NR-AR 0.013 NR-AR-LBD 0.601 NR-AhR 0.767
NR-Aromatase 0.148 NR-ER 0.474 NR-ER-LBD 0.016
NR-PPAR-gamma 0.682 SR-ARE 0.23 SR-ATAD5 0.159
SR-HSE 0.019 SR-MMP 0.589
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD05702 Congenital Pain Insensitivity 1.0029874439e-05
TCMD10692 Hodgkin Disease 1.0050064005e-03
TCMD13225 Leukemia, T-Cell 1.0075975044e-04
TCMD03138 Brain Diseases 1.0077463156e-03
TCMD12446 Irritable Bowel Syndrome 1.0141546479e-04
  • «
  • 1
  • 2
  • 3
  • …
  • 274
  • »
BACK