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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

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
IBM Patents EP1221480A1 EP1824967A2 EP1537140A2 EP2088855A1 US20060281722 EP1257644A2 US20020169307 US20020133837 EP2099292B1 US7585947 EP1856521A2 EP1820861A2 WO2002092785A2 WO2009112523A1 US20080229456 EP2164323A1 WO2003020901A2 US20070149543 WO2003081242A1 EP1309687A2 WO2000009704A1 US7232678 US7319036 US20020168694 US7205120 US7314747 US7135290 WO2010149370A1 WO2002060953A2 WO2004058948A2 US20090069398 EP1727904A1 EP2170070A2 US20050003367 US20080089909 EP2265730A2 US20080176865 WO2004050900A2 WO2008072077A2 WO2005096804A2 WO2001042451A2 WO2010065962A2 WO2004024867A2 WO2003029280A2 US7195902 US7166716 US20080166811 WO2005084409A2 US20060137030 US20040121383 US20090133319 EP2039771A2 EP1268837B1 EP2094080A1 EP1688488A1 US7332333 US6700039 WO2006025979A2 EP1208114A2 US20020177140 US20070089193 US20020194647 US20080146643 WO2001073034A2 US20080031902 EP1421187A2 US20020048763 US20050086716 US20050142159 EP2009989A2 EP1311162A2 US20030219728 US20100069243 EP1458754B1 US20070275437 EP1054989A1 US20080057575 EP1973404A1 US20030027288 WO2010044917A1 US6995011 WO2003078600A2 WO2009114185A2 WO2005035713A2 EP1169463A1 EP2121944A1 EP2090170A1 EP1563069A2 US20060078913 US6416998 EP1319408B1 WO2005121347A2 WO2007006670A1 US20020177696 US7842784 US7408047 US20040170608 US20030211599 US20080039535 WO2001082917A2
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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