Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004667

Phytochemical name: Citropten

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

External chemical identifiers:
CID:CID_2775, ChEMBL:CHEMBL481049, ChEBI: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:
cOC, coc, c=O

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT000259, MSBNK-EPA-ENTACT_AGILENT000260, MSBNK-EPA-ENTACT_AGILENT000261, MSBNK-LCSB-LU107701, MSBNK-LCSB-LU107702, MSBNK-LCSB-LU107703, MSBNK-LCSB-LU107704, MSBNK-LCSB-LU107705, MSBNK-LCSB-LU107706

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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