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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1255871
CHEMBL1255871
Compound Name ASTAXANTHIN
ChEMBL Synonyms E161j
Max Phase 0
Trade Names
Molecular Formula C40H52O4

Additional synonyms for CHEMBL1255871 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)[C@@H](O)CC1( ...
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Standard InChI InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35 ...
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Standard InChI Key MQZIGYBFDRPAKN-UWFIBFSHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1255871

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
596.9 596.3866 8.91 10 74.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 2 4 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.34 - 8.24 8.24 0 44 0.25

Structural Alerts

There are 9 structural alerts for CHEMBL1255871. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MQZIGYBFDRPAKN-UWFIBFSHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1255871



CarotenoidDB CA00502
ChEBI 40968
DrugBank DB06543
eMolecules 26949807
EPA CompTox Dashboard DTXSID00893777
FDA SRS 8XPW32PR7I
Human Metabolome Database HMDB0039128 HMDB0002204
IBM Patent System CD22D48AA4E6B768DA31EC7D79B2A177
KEGG Ligand C08580
LipidMaps LMPR01070263
Metabolights MTBLC40968
MolPort MolPort-006-069-279
Nikkaji J11.883D
PDBe AXT
PubChem 5281224
PubChem: Thomson Pharma 14789276 16481862
Rhea 40968
SureChEMBL SCHEMBL20047 SCHEMBL18245326
ZINC ZINC000100042059

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