curcumin   

GtoPdb Ligand ID: 7000

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 93.06
Molecular weight 368.13
XLogP 2.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O
Isomeric SMILES COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
InChI Key VFLDPWHFBUODDF-FCXRPNKRSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Database Links
CAS Registry No. 458-37-7
ChEBI CHEBI:3962
ChEMBL Ligand CHEMBL140
GtoPdb PubChem SID 178103579
PubChem CID 969516
RCSB PDB Ligand CC9
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Wikipedia Curcumin

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Tocris
Curcumin
Cat. No. 2841