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Basic Information
Basic Information
Structure Compound Image
ID TCMI35353
Ingredient name Triterpenoid
Formula C30H48O7S
PubChem CID 451674
InChIKey XBZYWSMVVKYHQN-MYPRUECHSA-N
IUPAC name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-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)COS(=O)(=O)O)O)C)C)C2C1)C)C(=O)O)C
Isomeric SMILES C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)COS(=O)(=O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 552.77 Volume 559.421 Density 0.987
nHA 7 nHD 3 nRot 4
nRing 5 MaxRing 22 nHet 8
Eye Irritation 0.338 fChar 0 nRig 29
Flexibility 0.138 Stereo Centers 9 TPSA 121.13
logS -3.0 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) 552.77 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.287
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.014 H-HT 0.644 DILI 0.023
AMES 0.012 Rat Oral Acute Toxicity 0.954 FDAMDD 0.968
Skin Sensitization 0.5 Carcinogencity 0.443 Eye Corrosion 0.721
Eye Irritation 0.338 Respiratory Toxicity 0.989 Bioconcentration Factors 0.448
IGC50 4.927 LC50FM LC50DM 6.334
NR-AR 0.806 NR-AR-LBD 0.818 NR-AhR 0.022
NR-Aromatase 0.084 NR-ER 0.695 NR-ER-LBD 0.01
NR-PPAR-gamma 0.156 SR-ARE 0.657 SR-ATAD5 0.465
SR-HSE 0.103 SR-MMP 0.892
Basic Information
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