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Basic Information
Basic Information
Structure Compound Image
ID TCMI02949
Ingredient name (S)-4-Methoxydalbergione
Formula C16H14O3
PubChem CID 10400054
InChIKey RGSUZUQISVAJJF-LBPRGKRZSA-N
IUPAC name 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione
Canonical SMILES COC1=CC(=O)C(=CC1=O)C(C=C)C2=CC=CC=C2
Isomeric SMILES COC1=CC(=O)C(=CC1=O)[C@@H](C=C)C2=CC=CC=C2
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 254.28 Volume 273.458 Density 0.929
nHA 3 nHD 0 nRot 4
nRing 2 MaxRing 6 nHet 3
Eye Irritation 0.038 fChar 0 nRig 15
Flexibility 0.267 Stereo Centers 1 TPSA 43.37
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) 254.28 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.612
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.007 H-HT 0.714 DILI 0.284
AMES 0.317 Rat Oral Acute Toxicity 0.891 FDAMDD 0.97
Skin Sensitization 0.893 Carcinogencity 0.587 Eye Corrosion 0.007
Eye Irritation 0.038 Respiratory Toxicity 0.986 Bioconcentration Factors 1.053
IGC50 4.999 LC50FM LC50DM 5.535
NR-AR 0.079 NR-AR-LBD 0.689 NR-AhR 0.794
NR-Aromatase 0.451 NR-ER 0.85 NR-ER-LBD 0.405
NR-PPAR-gamma 0.091 SR-ARE 0.869 SR-ATAD5 0.412
SR-HSE 0.704 SR-MMP 0.851
Basic Information
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