Summary

IMPPAT Phytochemical identifier: IMPHY002977

Phytochemical name: Milletenone

Synonymous chemical names:
milletenone

External chemical identifiers:
CID:42607652, ZINC:ZINC000102943589

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Chemical structure information

SMILES:
COc1ccc(c(c1)OC)C(=O)/C=C(/c1ccc2c(c1)OCO2)O

InChI:
InChI=1S/C18H16O6/c1-21-12-4-5-13(17(8-12)22-2)15(20)9-14(19)11-3-6-16-18(7-11)24-10-23-16/h3-9,19H,10H2,1-2H3/b14-9-

InChIKey:
MFEZQKKSZCXUBX-ZROIWOOFSA-N

DeepSMILES:
COcccccc6)OC)))C=O)/C=C/cccccc6)OCO5))))))))O

Functional groups:
c1cOCO1, cC(=O)/C=C(/c)O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCC2OCOC2C1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC2CCCC2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.168

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Chemical structure download