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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1329004
CHEMBL1329004
Compound Name CANTHAXANTHIN
ChEMBL Synonyms E161g
Max Phase 0
Trade Names
Molecular Formula C40H52O2

Additional synonyms for CHEMBL1329004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C ...
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Standard InChI InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25 ...
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Standard InChI Key FDSDTBUPSURDBL-DKLMTRRASA-N

Structural Alerts

There are 9 structural alerts for CHEMBL1329004. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1329004

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
564.8 564.3967 10 10 34.14 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 2 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 9.53 9.53 0 42 0.25

Compound Cross References

ChemSpider ChemSpider:FDSDTBUPSURDBL-DKLMTRRASA-N
PubChem SID: 144205086 SID: 26749913
Wikipedia Canthaxanthin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1329004



ACToR 514-78-3
ChEBI 3362
eMolecules 18597738
FDA SRS 4C3C6403MU
Human Metabolome Database HMDB03154
KEGG Ligand C08583
MolPort MolPort-004-964-306
Nikkaji J6.290A
PDBe 45D 45H
PubChem 5281227
PubChem: Drugs of the Future 12013871
PubChem: Thomson Pharma 14935368
SureChEMBL SCHEMBL19618
ZINC ZINC17653971

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