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Basic Information
Basic Information
Structure Compound Image
ID TCMI36401
Ingredient name Epsilon-viniferin
Formula C28H22O6
PubChem CID 5281728
InChIKey FQWLMRXWKZGLFI-YVYUXZJTSA-N
IUPAC name 5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Canonical SMILES C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
Isomeric SMILES C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 454.5 Volume 468.529 Density 0.969
nHA 6 nHD 5 nRot 4
nRing 5 MaxRing 9 nHet 6
Eye Irritation 0.901 fChar 0 nRig 29
Flexibility 0.138 Stereo Centers 2 TPSA 110.38
logS -4.0 logP logD 4.0
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) 454.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.255
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.282 H-HT 0.138 DILI 0.326
AMES 0.386 Rat Oral Acute Toxicity 0.267 FDAMDD 0.947
Skin Sensitization 0.938 Carcinogencity 0.168 Eye Corrosion 0.003
Eye Irritation 0.901 Respiratory Toxicity 0.191 Bioconcentration Factors 1.644
IGC50 5.616 LC50FM LC50DM 6.936
NR-AR 0.56 NR-AR-LBD 0.846 NR-AhR 0.977
NR-Aromatase 0.926 NR-ER 0.994 NR-ER-LBD 0.997
NR-PPAR-gamma 0.891 SR-ARE 0.98 SR-ATAD5 0.948
SR-HSE 0.845 SR-MMP 0.997
Basic Information
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