CUR

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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
Formula:C21 H20 O6
Formal charge:0
Molecular weight:368.38 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
OpenEye OEToolkits1.9.2(1Z,4Z,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-hepta-1,4,6-trien-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(\C=C(/O)\C=C\c1ccc(O)c(OC)c1)\C=C/c2cc(OC)c(O)cc2
InChIInChI1.03InChI=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-
InChIKeyInChI1.03ZIUSSTSXXLLKKK-JXTJPBKQSA-N
SMILES_CANONICALCACTVS3.385COc1cc(/C=C/C(O)=C/C(=O)\C=C/c2ccc(O)c(OC)c2)ccc1O
SMILESCACTVS3.385COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
SMILES_CANONICALOpenEye OEToolkits1.9.2COc1cc(ccc1O)/C=C/C(=C/C(=O)/C=C\c2ccc(c(c2)OC)O)/O
SMILESOpenEye OEToolkits1.9.2COc1cc(ccc1O)C=CC(=CC(=O)C=Cc2ccc(c(c2)OC)O)O
167518
PDB entries from 2020-08-12