20-HYDROXYECDYSONE


Synonyms	20-Hydroxyecdyson 20-Hydroxyecdysone Beta-Ecdysone
UNII	779A7KPL0Y
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Assay Description	Organism	Bioactivity
Binding affinity to Nezara viridula EcR	Nezara viridula	1047.13 nM
Displacement of [3H]PonA from recombinant Nezara viridula EcR10	Nezara viridula	2500.0 nM	Displacement of [3H]PonA from recombinant Nezara viridula EcR10	Nezara viridula	3000.0 nM
Displacement of [3H]PonA from recombinant Nezara viridula EcR11	Nezara viridula	3000.0 nM	Displacement of [3H]PonA from recombinant Nezara viridula EcR11	Nezara viridula	4500.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL224128
FDA SRS	779A7KPL0Y
PDB	20E
PubChem	5459840
SureChEMBL	SCHEMBL22086
ZINC	ZINC04165898

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).