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Basic Information
Basic Information
Structure Compound Image
ID TCMI00968
Ingredient name [(1R,2S,3S,4S,6R,7R,8R,9R,10S,12Z)-3-acetyloxy-9-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-4,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
Formula C24H38O7
PubChem CID 24813012
InChIKey OEIODPQCWVXCKC-UJHBQZCWSA-N
IUPAC name [(1R,2S,3S,4S,6R,7R,8R,9R,10S,12Z)-3-acetyloxy-9-hydroxy-6-[(2S)-1-hydroxypropan-2-yl]-4,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
Canonical SMILES CC1CC(C2C(C1OC(=O)C)C3CC(=CCC(C(C2O3)(C)O)OC(=O)C)C)C(C)CO
Isomeric SMILES C[C@H]1C[C@@H]([C@@H]2[C@H]([C@H]1OC(=O)C)[C@H]3C/C(=C\C[C@@H]([C@@]([C@@H]2O3)(C)O)OC(=O)C)/C)[C@H](C)CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 438.6 Volume 451.613 Density 0.97
nHA 7 nHD 2 nRot 6
nRing 3 MaxRing 14 nHet 7
Eye Irritation 0.04 fChar 0 nRig 19
Flexibility 0.316 Stereo Centers 10 TPSA 102.29
logS -4.0 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) 438.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.514
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.06 H-HT 0.897 DILI 0.866
AMES 0.11 Rat Oral Acute Toxicity 0.14 FDAMDD 0.014
Skin Sensitization 0.444 Carcinogencity 0.142 Eye Corrosion 0.011
Eye Irritation 0.04 Respiratory Toxicity 0.242 Bioconcentration Factors 0.871
IGC50 3.058 LC50FM LC50DM 3.66
NR-AR 0.778 NR-AR-LBD 0.64 NR-AhR 0.007
NR-Aromatase 0.006 NR-ER 0.686 NR-ER-LBD 0.021
NR-PPAR-gamma 0.032 SR-ARE 0.181 SR-ATAD5 0.007
SR-HSE 0.035 SR-MMP 0.388
Basic Information
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