Summary

IMPPAT Phytochemical identifier: IMPHY002106

Phytochemical name: Citromitin

Synonymous chemical names:
citromitin

External chemical identifiers:
CID:12303287, ChEBI:175995, SureChEMBL:SCHEMBL16894619

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Chemical structure information

SMILES:
COc1ccc(cc1OC)C1CC(=O)c2c(O1)c(OC)c(c(c2OC)OC)OC

InChI:
InChI=1S/C21H24O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-9,14H,10H2,1-6H3

InChIKey:
LTRBUBSPQISFFL-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))CCC=O)ccO6)cOC))ccc6OC)))OC)))OC

Functional groups:
cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

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: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.049

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Chemical structure download