20-HYDROXYECDYSONE

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII 779A7KPL0Y
EPA CompTox DTXSID5040388
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 NKDFYOWSKOHCCO-YPVLXUMRSA-N
Smiles CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H44O7
Molecular Weight 480.63
AlogP 1.14
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 138.45
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Nezara viridula
- 1047.13-4500 - 2500-3000 -

Cross References

Resources Reference
CAS NUMBER 5289-74-7
ChEMBL CHEMBL224128
FDA SRS 779A7KPL0Y
PDB 20E
PubChem 5459840
SureChEMBL SCHEMBL22086
ZINC ZINC04165898
CONTENTS