STIGMASTA-5,22-DIEN-3-OL ACETATE

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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 IZEUIYYDWBKERE-MEVAZGMASA-N
Smiles CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C)C(C)C
InChI
InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25?,26+,27-,28+,29+,30+,31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H50O2
Molecular Weight 454.73
AlogP 8.02
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 26.3
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 99.13
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 99.13

Cross References

Resources Reference
ChEMBL CHEMBL2237045
PubChem 21159751
CONTENTS