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Basic Information
Basic Information
Structure Compound Image
ID TCMI13981
Ingredient name 6''-O-Acetyldaidzin
Formula C23H22O10
PubChem CID 156155
InChIKey ZMOZJTDOTOZVRT-DODNOZFWSA-N
IUPAC name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
Canonical SMILES CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
Isomeric SMILES CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 458.4 Volume 436.312 Density 1.05
nHA 10 nHD 4 nRot 6
nRing 4 MaxRing 10 nHet 10
Eye Irritation 0.158 fChar 0 nRig 25
Flexibility 0.24 Stereo Centers 5 TPSA 155.89
logS -4.0 logP logD 2.0
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) 458.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.405
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.226 H-HT 0.096 DILI 0.592
AMES 0.41 Rat Oral Acute Toxicity 0.07 FDAMDD 0.015
Skin Sensitization 0.483 Carcinogencity 0.659 Eye Corrosion 0.003
Eye Irritation 0.158 Respiratory Toxicity 0.026 Bioconcentration Factors 0.762
IGC50 4.645 LC50FM LC50DM 6.753
NR-AR 0.525 NR-AR-LBD 0.546 NR-AhR 0.511
NR-Aromatase 0.26 NR-ER 0.864 NR-ER-LBD 0.627
NR-PPAR-gamma 0.058 SR-ARE 0.485 SR-ATAD5 0.689
SR-HSE 0.026 SR-MMP 0.539
Basic Information
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