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Basic Information
Basic Information
Structure Compound Image
ID TCMI05701
Ingredient name Methyl dehydroabietate
Formula C21H30O2
PubChem CID 14697
InChIKey PGZCJOPTDHWYES-HMXCVIKNSA-N
IUPAC name methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Canonical SMILES CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)OC)C
Isomeric SMILES CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)OC)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 314.5 Volume 353.137 Density 0.89
nHA 2 nHD 0 nRot 3
nRing 3 MaxRing 14 nHet 2
Eye Irritation 0.353 fChar 0 nRig 17
Flexibility 0.176 Stereo Centers 3 TPSA 26.3
logS -6.0 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) 314.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.719
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.184 H-HT 0.167 DILI 0.475
AMES 0.031 Rat Oral Acute Toxicity 0.17 FDAMDD 0.473
Skin Sensitization 0.88 Carcinogencity 0.057 Eye Corrosion 0.011
Eye Irritation 0.353 Respiratory Toxicity 0.463 Bioconcentration Factors 3
IGC50 4.915 LC50FM LC50DM 5.763
NR-AR 0.502 NR-AR-LBD 0.009 NR-AhR 0.064
NR-Aromatase 0.628 NR-ER 0.309 NR-ER-LBD 0.337
NR-PPAR-gamma 0.079 SR-ARE 0.245 SR-ATAD5 0.139
SR-HSE 0.06 SR-MMP 0.406
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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