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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 ...
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Standard InChI InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18 ...
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Standard InChI Key UPEZCKBFRMILAV-JMZLNJERSA-N

Structural Alerts

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

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

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
FDA SRS RH692X7B7B
IBM Patent System EF25E9DB23306A3D113D3DABA2694A6D
KEGG Ligand C00477
Nikkaji J8.177I
PubChem 19212
PubChem: Thomson Pharma 16138971
Selleck Ecdysone
SureChEMBL SCHEMBL23780
ZINC ZINC04228274

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