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 TCMI09232
Ingredient name 3',7-dihydroxy-4'-methoxy-isoflavone
Formula C16H14O5
PubChem CID 46881076
InChIKey ZZAJQOPSWWVMBI-UHFFFAOYSA-N
IUPAC name (3S)-7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
Isomeric SMILES COC1=C(C=C(C=C1)[C@H]2COC3=C(C2=O)C=CC(=C3)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 286.28 Volume 282.482 Density 1.006
nHA 5 nHD 2 nRot 2
nRing 3 MaxRing 10 nHet 5
Eye Irritation 0.942 fChar 0 nRig 18
Flexibility 0.111 Stereo Centers 0 TPSA 79.9
logS -4.0 logP logD 3.0
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) 286.28 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.756
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.057 H-HT 0.088 DILI 0.58
AMES 0.051 Rat Oral Acute Toxicity 0.223 FDAMDD 0.344
Skin Sensitization 0.852 Carcinogencity 0.409 Eye Corrosion 0.008
Eye Irritation 0.942 Respiratory Toxicity 0.298 Bioconcentration Factors 1.239
IGC50 4.699 LC50FM LC50DM 6.307
NR-AR 0.639 NR-AR-LBD 0.21 NR-AhR 0.964
NR-Aromatase 0.759 NR-ER 0.968 NR-ER-LBD 0.982
NR-PPAR-gamma 0.138 SR-ARE 0.914 SR-ATAD5 0.961
SR-HSE 0.773 SR-MMP 0.958
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10294 Hepatitis B 1.0095442363e-06
TCMD04618 Choriocarcinoma 1.0157893977e-02
TCMD07483 Embryonal Neoplasm 1.0183398976e-02
TCMD16455 Neurodegeneration with brain iron accumulation (NBIA) 1.0183398976e-02
TCMD11892 Infantile hemangioma 1.0220851500e-03
  • «
  • 1
  • 2
  • 3
  • …
  • 232
  • »
BACK