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Basic Information
Basic Information
Structure Compound Image
ID TCMI01845
Ingredient name [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate
Formula C24H34O8
PubChem CID 100959014
InChIKey UEZIGKQZNLXFIA-JDWSNWMQSA-N
IUPAC name [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate
Canonical SMILES CC1=CCC(C(=CC(C2CC(C(=C(C2(C)C)C(C1=O)OC(=O)C)C)OC(=O)C)O)CO)O
Isomeric SMILES C/C/1=C\C[C@@H](/C(=C/[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)OC(=O)C)O)/CO)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 450.5 Volume 461.05 Density 0.977
nHA 8 nHD 3 nRot 5
nRing 2 MaxRing 14 nHet 8
Eye Irritation 0.06 fChar 0 nRig 19
Flexibility 0.263 Stereo Centers 5 TPSA 130.36
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) 450.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.438
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.002 H-HT 0.977 DILI 0.983
AMES 0.673 Rat Oral Acute Toxicity 0.965 FDAMDD 0.984
Skin Sensitization 0.533 Carcinogencity 0.146 Eye Corrosion 0.009
Eye Irritation 0.06 Respiratory Toxicity 0.97 Bioconcentration Factors 0.775
IGC50 4.2 LC50FM LC50DM 7.33
NR-AR 0.016 NR-AR-LBD 0.627 NR-AhR 0.008
NR-Aromatase 0.562 NR-ER 0.216 NR-ER-LBD 0.011
NR-PPAR-gamma 0.058 SR-ARE 0.771 SR-ATAD5 0.02
SR-HSE 0.654 SR-MMP 0.864
Basic Information
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