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Basic Information
Basic Information
Structure Compound Image
ID TCMI02511
Ingredient name [(1R,3S,5S,8S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
Formula C24H34O5
PubChem CID 10476230
InChIKey GGJGMLIEAIZUTA-UZALFNJHSA-N
IUPAC name [(1R,3S,5S,8S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
Canonical SMILES CC1=C2C(=O)CC3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)OC(=O)C)C
Isomeric SMILES CC1=C2C(=O)C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 402.5 Volume 428.76 Density 0.938
nHA 5 nHD 0 nRot 4
nRing 3 MaxRing 14 nHet 5
Eye Irritation 0.019 fChar 0 nRig 21
Flexibility 0.19 Stereo Centers 5 TPSA 69.67
logS -5.0 logP logD 3.0
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) 402.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.501
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.043 H-HT 0.838 DILI 0.862
AMES 0.027 Rat Oral Acute Toxicity 0.774 FDAMDD 0.967
Skin Sensitization 0.29 Carcinogencity 0.436 Eye Corrosion 0.397
Eye Irritation 0.019 Respiratory Toxicity 0.973 Bioconcentration Factors 1.269
IGC50 4.527 LC50FM LC50DM 6.616
NR-AR 0.75 NR-AR-LBD 0.901 NR-AhR 0.01
NR-Aromatase 0.395 NR-ER 0.575 NR-ER-LBD 0.745
NR-PPAR-gamma 0.578 SR-ARE 0.222 SR-ATAD5 0.361
SR-HSE 0.558 SR-MMP 0.781
Basic Information
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