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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL549300
CHEMBL549300
Compound Name ECDYSONE
ChEMBL Synonyms Ecdysone
Max Phase 0
Trade Names
Molecular Formula C27H44O6

Additional synonyms for CHEMBL549300 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C ...
Download SMILES
Standard InChI InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18 ...
Download InChI
Standard InChI Key UPEZCKBFRMILAV-JMZLNJERSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL549300

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
464.6 464.3138 2.15 5 118.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .88 .88 0 33 0.43

Structural Alerts

There are 3 structural alerts for CHEMBL549300. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UPEZCKBFRMILAV-JMZLNJERSA-N
Wikipedia Ecdysone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL549300



ACToR 3604-87-3
Atlas ecdysone
ChEBI 16688
eMolecules 36516801 508943
EPA CompTox Dashboard DTXSID2020553
FDA SRS RH692X7B7B
IBM Patent System EF25E9DB23306A3D113D3DABA2694A6D
KEGG Ligand C00477
LipidMaps LMST01010210
MolPort MolPort-003-933-119
Nikkaji J8.177I
PubChem 19212
PubChem: Thomson Pharma 16138971
Rhea 16688
Selleck Ecdysone
SureChEMBL SCHEMBL23780
ZINC ZINC000004228274

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