ECDYSONE

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Synonyms
Molecule Category Free-form
UNII RH692X7B7B
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 UPEZCKBFRMILAV-JMZLNJERSA-N
Smiles C[C@H]([C@H](O)CCC(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/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H44O6
Molecular Weight 464.63
AlogP 2.15
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 118.22
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Nezara viridula
- 60000-60000 - 50400-51100 -

Cross References

Resources Reference
ChEMBL CHEMBL549300
FDA SRS RH692X7B7B
PubChem 19212
SureChEMBL SCHEMBL23780
ZINC ZINC04228274
CONTENTS