Summary

IMPPAT Phytochemical identifier: IMPHY006549

Phytochemical name: Cyclocurcumin

Synonymous chemical names:
cyclocurcumin

External chemical identifiers:
CID:69879809, ChEMBL:CHEMBL4098368, ChEBI:175723, SureChEMBL:SCHEMBL6727064, MolPort-042-675-262

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Chemical structure information

SMILES:
COc1cc(/C=C/C2=CC(=O)CC(O2)c2ccc(c(c2)OC)O)ccc1O

InChI:
InChI=1S/C21H20O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h3-11,19,23-24H,12H2,1-2H3/b6-3+

InChIKey:
IZLBLUIBVMGMIY-ZZXKWVIFSA-N

DeepSMILES:
COccc/C=C/C=CC=O)CCO6)cccccc6)OC)))O))))))))))))ccc6O

Functional groups:
c/C=C/C1=CC(=O)CCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C=Cc2ccccc2)OC(c2ccccc2)C1

Scaffold Graph/Node level:
OC1CC(CCC2CCCCC2)OC(C2CCCCC2)C1

Scaffold Graph level:
CC1CC(CCC2CCCCC2)CC(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 1.155

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Chemical structure download