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Basic Information
Basic Information
Structure Compound Image
ID TCMI10637
Ingredient name 3-Oxo-29-hydroxyoleana-12-ene-28-oic acid
Formula C30H46O4
PubChem CID 10790565
InChIKey CZSDKFJKOMHDAG-BBDIDADBSA-N
IUPAC name (2R,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Canonical SMILES CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C(=O)O)C)C)C
Isomeric SMILES C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2C1)C)C(=O)O)CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 470.7 Volume 511.905 Density 0.919
nHA 4 nHD 2 nRot 2
nRing 5 MaxRing 22 nHet 4
Eye Irritation 0.14 fChar 0 nRig 28
Flexibility 0.071 Stereo Centers 8 TPSA 74.6
logS -5.0 logP logD 4.0
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) 470.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.457
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.004 H-HT 0.19 DILI 0.044
AMES 0.008 Rat Oral Acute Toxicity 0.186 FDAMDD 0.864
Skin Sensitization 0.087 Carcinogencity 0.236 Eye Corrosion 0.052
Eye Irritation 0.14 Respiratory Toxicity 0.969 Bioconcentration Factors 0.42
IGC50 4.54 LC50FM LC50DM 5.437
NR-AR 0.769 NR-AR-LBD 0.895 NR-AhR 0.054
NR-Aromatase 0.13 NR-ER 0.395 NR-ER-LBD 0.009
NR-PPAR-gamma 0.704 SR-ARE 0.431 SR-ATAD5 0.838
SR-HSE 0.675 SR-MMP 0.907
Basic Information
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