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Basic Information
Basic Information
Structure Compound Image
ID TCMI05037
Ingredient name 5-[(3S,5S,9S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Formula C24H34O5
PubChem CID 10476229
InChIKey PBSOJKPTQWWJJD-KTHRUAIDSA-N
IUPAC name 5-[(3S,5S,9S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Canonical SMILES CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
Isomeric SMILES CC12CC[C@@H](C[C@]1(CCC3[C@@H]2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 402.5 Volume 416.92 Density 0.965
nHA 5 nHD 3 nRot 1
nRing 5 MaxRing 17 nHet 5
Eye Irritation 0.009 fChar 0 nRig 27
Flexibility 0.037 Stereo Centers 8 TPSA 90.9
logS -4.0 logP logD 2.0
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) 402.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.67
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.163 H-HT 0.457 DILI 0.019
AMES 0.013 Rat Oral Acute Toxicity 0.966 FDAMDD 0.967
Skin Sensitization 0.426 Carcinogencity 0.939 Eye Corrosion 0.003
Eye Irritation 0.009 Respiratory Toxicity 0.978 Bioconcentration Factors 0.786
IGC50 2.458 LC50FM LC50DM 4.898
NR-AR 0.957 NR-AR-LBD 0.983 NR-AhR 0.001
NR-Aromatase 0.697 NR-ER 0.937 NR-ER-LBD 0.861
NR-PPAR-gamma 0.785 SR-ARE 0.879 SR-ATAD5 0.826
SR-HSE 0.093 SR-MMP 0.964
Basic Information
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