CUR

(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

Created:	2014-05-29
Last modified:	2021-03-13

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3 entries where CUR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	12

2D diagram of CUR

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Chemical Component Summary
Name	(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
Synonyms	Curcumin, enol form
Systematic Name (OpenEye OEToolkits)	(1Z,4Z,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-hepta-1,4,6-trien-3-one
Formula	C₂₁ H₂₀ O₆
Molecular Weight	368.38
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(\C=C(/O)\C=C\c1ccc(O)c(OC)c1)\C=C/c2cc(OC)c(O)cc2
SMILES	CACTVS	3.385	COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
SMILES	OpenEye OEToolkits	1.9.2	COc1cc(ccc1O)C=CC(=CC(=O)C=Cc2ccc(c(c2)OC)O)O
Canonical SMILES	CACTVS	3.385	COc1cc(/C=C/C(O)=C/C(=O)\C=C/c2ccc(O)c(OC)c2)ccc1O
Canonical SMILES	OpenEye OEToolkits	1.9.2	COc1cc(ccc1O)/C=C/C(=C/C(=O)/C=C\c2ccc(c(c2)OC)O)/O
InChI	InChI	1.03	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/h3-13,22,24-25H,1-2H3/b7-3+,8-4-,16-13-
InChIKey	InChI	1.03	ZIUSSTSXXLLKKK-JXTJPBKQSA-N

Related Resource References

Resource Name	Reference
PubChem	88034079

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.