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Basic Information
Basic Information
Structure Compound Image
ID TCMI13941
Ingredient name 5alpha-Cyprinol
Formula C27H48O5
PubChem CID 160665
InChIKey JNMALBXXJSWZQY-BBBUMGABSA-N
IUPAC name (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Canonical SMILES CC(CCCC(CO)CO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Isomeric SMILES C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 452.7 Volume 485.273 Density 0.932
nHA 5 nHD 5 nRot 7
nRing 4 MaxRing 17 nHet 5
Eye Irritation 0.196 fChar 0 nRig 20
Flexibility 0.35 Stereo Centers 11 TPSA 101.15
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) 452.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.408
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.432 H-HT 0.471 DILI 0.035
AMES 0.003 Rat Oral Acute Toxicity 0.199 FDAMDD 0.84
Skin Sensitization 0.936 Carcinogencity 0.016 Eye Corrosion 0.016
Eye Irritation 0.196 Respiratory Toxicity 0.914 Bioconcentration Factors 1.252
IGC50 4.524 LC50FM LC50DM 6.581
NR-AR 0.117 NR-AR-LBD 0.008 NR-AhR 0.003
NR-Aromatase 0.353 NR-ER 0.229 NR-ER-LBD 0.116
NR-PPAR-gamma 0.006 SR-ARE 0.142 SR-ATAD5 0.012
SR-HSE 0.306 SR-MMP 0.878
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22137 Spondylocostal Dysostosis 1.0321959658e-05
TCMD12349 Intrahepatic Cholestasis of Pregnancy 1.0385869266e-04
TCMD00195 Acne 1.1174662527e-03
TCMD01742 Anxiety state 1.1557640861e-03
TCMD08671 Fatty Liver Disease 1.2100961292e-02
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