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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
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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