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Basic Information
Basic Information
Structure Compound Image
ID TCMI11957
Ingredient name genistein 7-O-glucoside
Formula C21H20O10
PubChem CID 44257273
InChIKey ZCOLJUOHXJRHDI-VVWFOWEGSA-N
IUPAC name 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Canonical SMILES C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Isomeric SMILES C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 432.4 Volume 404.357 Density 1.069
nHA 10 nHD 6 nRot 4
nRing 4 MaxRing 10 nHet 10
Eye Irritation 0.085 fChar 0 nRig 24
Flexibility 0.167 Stereo Centers 5 TPSA 170.05
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) 432.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.331
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.106 H-HT 0.073 DILI 0.714
AMES 0.554 Rat Oral Acute Toxicity 0.07 FDAMDD 0.009
Skin Sensitization 0.416 Carcinogencity 0.606 Eye Corrosion 0.003
Eye Irritation 0.085 Respiratory Toxicity 0.026 Bioconcentration Factors 0.732
IGC50 4.16 LC50FM LC50DM 5.918
NR-AR 0.123 NR-AR-LBD 0.73 NR-AhR 0.853
NR-Aromatase 0.197 NR-ER 0.807 NR-ER-LBD 0.834
NR-PPAR-gamma 0.654 SR-ARE 0.579 SR-ATAD5 0.182
SR-HSE 0.012 SR-MMP 0.444
Basic Information
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