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Basic Information
Basic Information
Structure Compound Image
ID TCMI02408
Ingredient name (8R,10R)-17-[(5E)-7-hydroxy-6-methylhepta-1,5-dien-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Formula C30H48O2
PubChem CID 5318180
InChIKey GQNLRMVMODTKOO-YUICVKHOSA-N
IUPAC name (8R,10R)-17-[(5E)-7-hydroxy-6-methylhepta-1,5-dien-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES CC(=CCCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)C)CO
Isomeric SMILES C/C(=C\CCC(=C)C1CCC2(C1CCC3[C@]2(CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 440.7 Volume 502.881 Density 0.876
nHA 2 nHD 1 nRot 5
nRing 4 MaxRing 17 nHet 2
Eye Irritation 0.132 fChar 0 nRig 23
Flexibility 0.217 Stereo Centers 7 TPSA 37.3
logS -6.0 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) 440.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.449
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.009 H-HT 0.186 DILI 0.036
AMES 0.005 Rat Oral Acute Toxicity 0.046 FDAMDD 0.819
Skin Sensitization 0.214 Carcinogencity 0.013 Eye Corrosion 0.004
Eye Irritation 0.132 Respiratory Toxicity 0.964 Bioconcentration Factors 3.235
IGC50 5.346 LC50FM LC50DM 6.244
NR-AR 0.028 NR-AR-LBD 0.311 NR-AhR 0.001
NR-Aromatase 0.403 NR-ER 0.15 NR-ER-LBD 0.425
NR-PPAR-gamma 0.112 SR-ARE 0.145 SR-ATAD5 0.004
SR-HSE 0.069 SR-MMP 0.683
Basic Information
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