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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL224128
CHEMBL224128
Compound Name 20-HYDROXYECDYSONE
ChEMBL Synonyms 20-Hydroxyecdyson | Beta-Ecdysone | 20-Hydroxyecdysone
Max Phase 0
Trade Names
Molecular Formula C27H44O7

Additional synonyms for CHEMBL224128 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H ...
Download SMILES
Standard InChI InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34 ...
Download InChI
Standard InChI Key NKDFYOWSKOHCCO-YPVLXUMRSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL224128

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
480.6 480.3087 1.14 5 138.45 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 6 1 7 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.27 -.27 0 34 0.35

Structural Alerts

There are 3 structural alerts for CHEMBL224128. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NKDFYOWSKOHCCO-YPVLXUMRSA-N
PubChem SID: 49648767
Wikipedia 20-Hydroxyecdysone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL224128



ACToR 5289-74-7
Atlas 20-hydroxyecdysone
BindingDB 50326777
Brenda 93311 4475 89336
ChEBI 16587
eMolecules 508947 29541687 30512830 29916963
EPA CompTox Dashboard DTXSID5040388
FDA SRS 779A7KPL0Y
Human Metabolome Database HMDB0030180
IBM Patent System 567C81F9D6ABD5E36E0B67E7CBE799C3
LipidMaps LMST01010209
Mcule MCULE-9660893096
Metabolights MTBLC16587
MolPort MolPort-002-507-287
Nikkaji J13.425B
PDBe 20E
PubChem 5459840
PubChem: Thomson Pharma 16943644
Rhea 16587
Selleck 20-hydroxyecdysone
SureChEMBL SCHEMBL22086
ZINC ZINC000238809241

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NKDFYOWSKOHCCO-YPVLXUMRSA-N spacer
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