Summary

IMPPAT Phytochemical identifier: IMPHY009317

Phytochemical name: Limocitrol

Synonymous chemical names:
limocitrol

External chemical identifiers:
CID:12311234, ChEBI:168259, FDASRS:113VHU3N34

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1oc2c(OC)c(O)c(c(c2c(=O)c1O)O)OC

InChI:
InChI=1S/C18H16O9/c1-24-9-6-7(4-5-8(9)19)15-13(22)11(20)10-12(21)17(25-2)14(23)18(26-3)16(10)27-15/h4-6,19,21-23H,1-3H3

InChIKey:
LCKHNFJHVWUHTR-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))coccOC))cO)ccc6c=O)c%10O))))O))OC

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.553

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Chemical structure download