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Basic Information
Basic Information
Structure Compound Image
ID TCMI02626
Ingredient name (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,4,6-trihydroxy-3-methoxyphenyl)prop-2-en-1-one
Formula C17H16O7
PubChem CID 5321858
InChIKey GYEZIQDCZWTBTP-HWKANZROSA-N
IUPAC name (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,4,6-trihydroxy-3-methoxyphenyl)prop-2-en-1-one
Canonical SMILES COC1=C(C=C(C=C1)C=CC(=O)C2=C(C(=C(C=C2O)O)OC)O)O
Isomeric SMILES COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2O)O)OC)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 332.3 Volume 325.915 Density 1.019
nHA 7 nHD 4 nRot 5
nRing 2 MaxRing 6 nHet 7
Eye Irritation 0.954 fChar 0 nRig 14
Flexibility 0.357 Stereo Centers 0 TPSA 116.45
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) 332.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.491
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.241 H-HT 0.042 DILI 0.816
AMES 0.488 Rat Oral Acute Toxicity 0.451 FDAMDD 0.366
Skin Sensitization 0.94 Carcinogencity 0.182 Eye Corrosion 0.01
Eye Irritation 0.954 Respiratory Toxicity 0.337 Bioconcentration Factors 1.286
IGC50 4.436 LC50FM LC50DM 6.485
NR-AR 0.011 NR-AR-LBD 0.811 NR-AhR 0.969
NR-Aromatase 0.822 NR-ER 0.815 NR-ER-LBD 0.918
NR-PPAR-gamma 0.967 SR-ARE 0.914 SR-ATAD5 0.961
SR-HSE 0.947 SR-MMP 0.965
Basic Information
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