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Basic Information
Basic Information
Structure Compound Image
ID TCMI13068
Ingredient name (1R,3E,5R,7S,11S,12R,13S,14S)-1,11,13-trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one
Formula C20H30O4
PubChem CID 5281376
InChIKey SDBITTRHSROXCY-OKFBFAQVSA-N
IUPAC name (1R,3E,5R,7S,11S,12R,13S,14S)-1,11,13-trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one
Canonical SMILES CC1CC2(C(C1O)C(C(=C)CCC3C(C3(C)C)C=C(C2=O)C)O)O
Isomeric SMILES C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 334.4 Volume 356.058 Density 0.939
nHA 4 nHD 3 nRot 0
nRing 3 MaxRing 15 nHet 4
Eye Irritation 0.024 fChar 0 nRig 19
Flexibility 0 Stereo Centers 7 TPSA 77.76
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) 334.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.594
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.065 H-HT 0.265 DILI 0.106
AMES 0.086 Rat Oral Acute Toxicity 0.928 FDAMDD 0.882
Skin Sensitization 0.47 Carcinogencity 0.815 Eye Corrosion 0.005
Eye Irritation 0.024 Respiratory Toxicity 0.967 Bioconcentration Factors 0.769
IGC50 2.813 LC50FM LC50DM 6.509
NR-AR 0.7 NR-AR-LBD 0.508 NR-AhR 0.003
NR-Aromatase 0.344 NR-ER 0.529 NR-ER-LBD 0.014
NR-PPAR-gamma 0.005 SR-ARE 0.125 SR-ATAD5 0.026
SR-HSE 0.071 SR-MMP 0.298
Basic Information
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Basic Information
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Basic Information
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Info
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TCMD23238 Tobacco Use Disorder 1.0011510209e-03
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TCMD08827 Fibromyalgia 1.0027218613e-02
TCMD23487 Triple Negative Breast Neoplasms 1.0056775440e-03
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