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Basic Information
Basic Information
Structure Compound Image
ID TCMI01064
Ingredient name [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,6,10-triacetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
Formula C33H42O11
PubChem CID 5315698
InChIKey YWYQRZNXOIULGT-JGYXPHOZSA-N
IUPAC name [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,6,10-triacetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
Canonical SMILES CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
Isomeric SMILES CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 614.7 Volume 618.063 Density 0.994
nHA 11 nHD 3 nRot 10
nRing 4 MaxRing 14 nHet 11
Eye Irritation 0.014 fChar 0 nRig 27
Flexibility 0.37 Stereo Centers 9 TPSA 165.89
logS -4.0 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) 614.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 11 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.245
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.142 H-HT 0.782 DILI 0.914
AMES 0.088 Rat Oral Acute Toxicity 0.887 FDAMDD 0.964
Skin Sensitization 0.108 Carcinogencity 0.138 Eye Corrosion 0.003
Eye Irritation 0.014 Respiratory Toxicity 0.983 Bioconcentration Factors 0.846
IGC50 4.225 LC50FM LC50DM 8.207
NR-AR 0.921 NR-AR-LBD 0.813 NR-AhR 0.006
NR-Aromatase 0.283 NR-ER 0.378 NR-ER-LBD 0.018
NR-PPAR-gamma 0.016 SR-ARE 0.021 SR-ATAD5 0.052
SR-HSE 0.107 SR-MMP 0.952
Basic Information
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