Summary

IMPPAT Phytochemical identifier: IMPHY011549

Phytochemical name: Citropten

Synonymous chemical names:
5,7-dimethoxy-2h-1-benzopyran-2-one, 5,7-dimethoxycoumarin, citropten, citropten (5,7-dimethoxy coumrin), limettin

External chemical identifiers:
CID:2775, ChEMBL:CHEMBL481049, ChEBI:113528, ZINC:ZINC000000057754, FDASRS:JWE1QQ247N, SureChEMBL:SCHEMBL516577, MolPort-003-665-736

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1)oc(=O)cc2

InChI:
InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3

InChIKey:
NXJCRELRQHZBQA-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)oc=O)cc6

Functional groups:
c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.573

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Chemical structure download