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Basic Information
Basic Information
Structure Compound Image
ID TCMI03215
Ingredient name 1'-Acetoxychavicol acetate, (+/-)-
Formula C13H14O4
PubChem CID 400072
InChIKey JAMQIUWGGBSIKZ-UHFFFAOYSA-N
IUPAC name [4-(1-acetyloxyprop-2-enyl)phenyl] acetate
Canonical SMILES CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)C
Isomeric SMILES CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 234.251 Volume 244.19 Density 0.959
nHA 4 nHD 0 nRot 6
nRing 1 MaxRing 6 nHet 4
Eye Irritation 0.255 fChar 0 nRig 9
Flexibility 0.667 Stereo Centers 1 TPSA 52.6
logS -3.0 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) 234.251 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.456
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.012 H-HT 0.042 DILI 0.617
AMES 0.94 Rat Oral Acute Toxicity 0.239 FDAMDD 0.412
Skin Sensitization 0.078 Carcinogencity 0.809 Eye Corrosion 0.012
Eye Irritation 0.255 Respiratory Toxicity 0.914 Bioconcentration Factors 0.539
IGC50 3.746 LC50FM LC50DM 6.619
NR-AR 0.017 NR-AR-LBD 0.093 NR-AhR 0.045
NR-Aromatase 0.01 NR-ER 0.252 NR-ER-LBD 0.015
NR-PPAR-gamma 0.008 SR-ARE 0.031 SR-ATAD5 0.053
SR-HSE 0.061 SR-MMP 0.217
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12347 Intrahepatic Cholangiocarcinoma 1.0005113829e-02
TCMD02459 Bacterial Infections 1.0039801350e-03
TCMD20115 Rectal Carcinoma 1.0177075754e-02
TCMD13225 Leukemia, T-Cell 1.0218775949e-03
TCMD15862 Myeloid Leukemia, Chronic 1.0267536938e-05
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