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Basic Information
Basic Information
Structure Compound Image
ID TCMI27289
Ingredient name [(2S,5S,9S,10R,11R,15R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
Formula C22H30O7
PubChem CID 101306857
InChIKey DJQLJZNVICMJRV-BADGCHFPSA-N
IUPAC name [(2S,5S,9S,10R,11R,15R,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
Canonical SMILES CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4O)C(=C)C5=O)O)(C)C
Isomeric SMILES CC(=O)O[C@@H]1CCC([C@@H]2C13CO[C@]([C@@H]2O)(C45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O)O)(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 406.5 Volume 399.908 Density 1.016
nHA 7 nHD 3 nRot 2
nRing 6 MaxRing 0 nHet 7
Eye Irritation 0.013 fChar 0 nRig 25
Flexibility 0.08 Stereo Centers 9 TPSA 113.29
logS -4.0 logP logD 1.0
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) 406.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.439
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.033 H-HT 0.099 DILI 0.09
AMES 0.151 Rat Oral Acute Toxicity 0.936 FDAMDD 0.953
Skin Sensitization 0.233 Carcinogencity 0.263 Eye Corrosion 0.003
Eye Irritation 0.013 Respiratory Toxicity 0.983 Bioconcentration Factors 0.58
IGC50 3.69 LC50FM LC50DM 5.824
NR-AR 0.874 NR-AR-LBD 0.832 NR-AhR 0.03
NR-Aromatase 0.848 NR-ER 0.282 NR-ER-LBD 0.143
NR-PPAR-gamma 0.072 SR-ARE 0.86 SR-ATAD5 0.75
SR-HSE 0.204 SR-MMP 0.808
Basic Information
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