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Basic Information
Basic Information
Structure Compound Image
ID TCMI00239
Ingredient name 15alpha-Hydroxy-3alpha-acetoxy-5alpha-lanosta-7,9(11),24-trien-26-oic acid
Formula C32H48O5
PubChem CID 101260165
InChIKey NXZJPJLQVAKBTH-KGEHITQBSA-N
IUPAC name (E,6R)-6-[(3R,5R,10S,13R,14R,15S,17R)-3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Canonical SMILES CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O
Isomeric SMILES C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 512.7 Volume 558.571 Density 0.917
nHA 5 nHD 2 nRot 7
nRing 4 MaxRing 17 nHet 5
Eye Irritation 0.145 fChar 0 nRig 23
Flexibility 0.304 Stereo Centers 8 TPSA 83.83
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) 512.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.3
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.283 H-HT 0.746 DILI 0.025
AMES 0.005 Rat Oral Acute Toxicity 0.152 FDAMDD 0.954
Skin Sensitization 0.97 Carcinogencity 0.171 Eye Corrosion 0.041
Eye Irritation 0.145 Respiratory Toxicity 0.951 Bioconcentration Factors 0.86
IGC50 4.36 LC50FM LC50DM 5.551
NR-AR 0.15 NR-AR-LBD 0.425 NR-AhR 0.019
NR-Aromatase 0.771 NR-ER 0.128 NR-ER-LBD 0.027
NR-PPAR-gamma 0.716 SR-ARE 0.825 SR-ATAD5 0.491
SR-HSE 0.714 SR-MMP 0.907
Basic Information
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