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Basic Information
Basic Information
Structure Compound Image
ID TCMI00971
Ingredient name Euscaphic acid
Formula C30H48O5
PubChem CID 471426
InChIKey OXVUXGFZHDKYLS-QUFHAEKXSA-N
IUPAC name (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O
Isomeric SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 488.7 Volume 523.332 Density 0.933
nHA 5 nHD 4 nRot 1
nRing 5 MaxRing 22 nHet 5
Eye Irritation 0.169 fChar 0 nRig 27
Flexibility 0.037 Stereo Centers 11 TPSA 97.99
logS -4.0 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) 488.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.382
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.192 DILI 0.023
AMES 0.005 Rat Oral Acute Toxicity 0.819 FDAMDD 0.936
Skin Sensitization 0.182 Carcinogencity 0.037 Eye Corrosion 0.211
Eye Irritation 0.169 Respiratory Toxicity 0.984 Bioconcentration Factors 0.645
IGC50 4.986 LC50FM LC50DM 6.357
NR-AR 0.828 NR-AR-LBD 0.582 NR-AhR 0.019
NR-Aromatase 0.833 NR-ER 0.418 NR-ER-LBD 0.009
NR-PPAR-gamma 0.415 SR-ARE 0.386 SR-ATAD5 0.867
SR-HSE 0.224 SR-MMP 0.919
Basic Information
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