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Basic Information
Basic Information
Structure Compound Image
ID TCMI33326
Ingredient name (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Formula C30H48O3
PubChem CID 191720
InChIKey MIJYXULNPSFWEK-ICNSIDBZSA-N
IUPAC name (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
Isomeric SMILES C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 456.7 Volume 505.751 Density 0.902
nHA 3 nHD 2 nRot 1
nRing 5 MaxRing 22 nHet 3
Eye Irritation 0.145 fChar 0 nRig 27
Flexibility 0.037 Stereo Centers 8 TPSA 57.53
logS -5.0 logP logD 5.0
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) 456.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.409
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.393 DILI 0.01
AMES 0.005 Rat Oral Acute Toxicity 0.372 FDAMDD 0.94
Skin Sensitization 0.137 Carcinogencity 0.073 Eye Corrosion 0.069
Eye Irritation 0.145 Respiratory Toxicity 0.972 Bioconcentration Factors 1.777
IGC50 5.057 LC50FM LC50DM 6.38
NR-AR 0.537 NR-AR-LBD 0.415 NR-AhR 0.006
NR-Aromatase 0.768 NR-ER 0.576 NR-ER-LBD 0.45
NR-PPAR-gamma 0.924 SR-ARE 0.746 SR-ATAD5 0.643
SR-HSE 0.809 SR-MMP 0.96
Basic Information
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