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Basic Information
Basic Information
Structure Compound Image
ID TCMI34684
Ingredient name [(8R,9S,10R,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate
Formula C35H58O3
PubChem CID 134158453
InChIKey OKFBXYQPCPWWRP-MQZUVVNBSA-N
IUPAC name [(8R,9S,10R,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate
Canonical SMILES CCCCCCCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 526.8 Volume 598.151 Density 0.88
nHA 3 nHD 0 nRot 16
nRing 4 MaxRing 17 nHet 3
Eye Irritation 0.142 fChar 0 nRig 22
Flexibility 0.727 Stereo Centers 6 TPSA 43.37
logS -7.0 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) 526.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 10.0 No
Number of Rotatable Bonds (NumRotatableBonds) 16 Yes
Quantitative estimation of drug-likeness  :  0.157
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.994 H-HT 0.358 DILI 0.77
AMES 0.007 Rat Oral Acute Toxicity 0.013 FDAMDD 0.798
Skin Sensitization 0.984 Carcinogencity 0.126 Eye Corrosion 0.053
Eye Irritation 0.142 Respiratory Toxicity 0.958 Bioconcentration Factors 1.223
IGC50 5.677 LC50FM LC50DM 5.591
NR-AR 0.997 NR-AR-LBD 0.956 NR-AhR 0
NR-Aromatase 0.23 NR-ER 0.938 NR-ER-LBD 0.917
NR-PPAR-gamma 0.963 SR-ARE 0.618 SR-ATAD5 0.013
SR-HSE 0.159 SR-MMP 0.089
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD18790 Pituitary Adenoma 1.0002239658e-02
TCMD20687 Retroperitoneal Fibrosis 1.0007831410e-02
TCMD19606 Prostate carcinoma 1.0030757586e-05
TCMD21522 Sideroblastic anemia 1.0058806603e-02
TCMD22388 Status Epilepticus 1.0088330390e-03
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