(3S,10R,13S,17R)-10,13-DIMETHYL-17-(6-METHYLHEPT-1-EN-2-YL)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UYTUOBVSKUYFBB-IMGVKAADSA-N
Smiles CC(C)CCCC(=C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChI
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18,21-25,28H,3,6-8,10-17H2,1-2,4-5H3/t21-,22?,23+,24?,25?,26-,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H44O
Molecular Weight 384.64
AlogP 7.18
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 7.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 7.6-15.9

Cross References

Resources Reference
ChEMBL CHEMBL2259708
PubChem 76326414
SureChEMBL SCHEMBL13398500
CONTENTS