BETA-SITOSTENONE

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Synonyms
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 KYOFIJXMVNQYFC-XJZKHKOHSA-N
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChI
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H48O
Molecular Weight 412.69
AlogP 7.9
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 9400 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 9400 - - -

Cross References

Resources Reference
ChEMBL CHEMBL221543
PubChem 9801811
SureChEMBL SCHEMBL7164069
ZINC ZINC04073977
CONTENTS