Summary

IMPPAT Phytochemical identifier: IMPHY008560

Phytochemical name: Fleminone

Synonymous chemical names:
fleminone

External chemical identifiers:
CID:42608040

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Chemical structure information

SMILES:
COc1ccc(c(c1)O)C1CC(=O)c2c(O1)c1C=CC(Oc1c(c2O)CC=C(C)C)(C)C

InChI:
InChI=1S/C26H28O6/c1-14(2)6-8-17-23(29)22-20(28)13-21(16-9-7-15(30-5)12-19(16)27)31-25(22)18-10-11-26(3,4)32-24(17)18/h6-7,9-12,21,27,29H,8,13H2,1-5H3

InChIKey:
BCGZYQZPALWTAY-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)O))CCC=O)ccO6)cC=CCOc6cc%10O))CC=CC)C)))))))C)C

Functional groups:
CC=C(C)C, cC(C)=O, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.688

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Chemical structure download