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Basic Information
Basic Information
Structure Compound Image
ID TCMI05116
Ingredient name 10915582
Formula C21H20O6
PubChem CID 10915582
InChIKey GVNUFBXIXQNOCF-LZYBPNLTSA-N
IUPAC name (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Canonical SMILES COC1=C(C=C(C=C1)CC2COC(=O)C2=CC3=CC4=C(C=C3)OCO4)OC
Isomeric SMILES COC1=C(C=C(C=C1)CC\2COC(=O)/C2=C/C3=CC4=C(C=C3)OCO4)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 368.4 Volume 369.196 Density 0.997
nHA 6 nHD 0 nRot 5
nRing 4 MaxRing 9 nHet 6
Eye Irritation 0.108 fChar 0 nRig 23
Flexibility 0.217 Stereo Centers 1 TPSA 63.22
logS -5.0 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) 368.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.596
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.126 H-HT 0.244 DILI 0.547
AMES 0.423 Rat Oral Acute Toxicity 0.08 FDAMDD 0.585
Skin Sensitization 0.662 Carcinogencity 0.854 Eye Corrosion 0.003
Eye Irritation 0.108 Respiratory Toxicity 0.713 Bioconcentration Factors 1.996
IGC50 4.518 LC50FM LC50DM 6.325
NR-AR 0.494 NR-AR-LBD 0.213 NR-AhR 0.917
NR-Aromatase 0.247 NR-ER 0.481 NR-ER-LBD 0.031
NR-PPAR-gamma 0.006 SR-ARE 0.89 SR-ATAD5 0.774
SR-HSE 0.66 SR-MMP 0.443
Basic Information
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