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EBI Databases Small Molecules ChEMBL Database CHEMBL116438

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL116438
CHEMBL116438
Compound Name CURCUMIN
ChEMBL Synonyms E100 | Curcumin | Diferuloylmethane | CI-75300 | Natural Yellow 3
Max Phase 0
Trade Names
Molecular Formula C21H20O6

Additional synonyms for CHEMBL116438 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C\C(=C\C(=O)\C=C\c2ccc(O)c(OC)c2)\O)ccc1O
Standard InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-1 ...
Download InChI
Standard InChI Key ZIUSSTSXXLLKKK-KOBPDPAPSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL116438

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
368.4 368.126 3.57 7 96.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.35 - 2.64 2.59 2 27 0.39

Structural Alerts

There are 10 structural alerts for CHEMBL116438. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZIUSSTSXXLLKKK-KOBPDPAPSA-N
PubChem SID: 26749327 SID: 50107568 SID: 50107570 SID: 85148703
Wikipedia Curcumin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL116438



Atlas curcumin
BindingDB 191758
Brenda 67707
eMolecules 5757222
KEGG Ligand C10443
MolPort MolPort-003-665-679
Nikkaji J3.265.608K J755.635G J845.469H
NMRShiftDB 10027206
PubChem 5281767
PubChem: Thomson Pharma 14901787
Selleck Curcumin
SureChEMBL SCHEMBL242412
ZINC ZINC000100067274

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