Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006820

Phytochemical name: Limocitrin

Synonymous chemical names:
limocitrin, Limocitrin

External chemical identifiers:
CID:CID_5489485, ChEMBL:CHEMBL452488, ChEBI:CHEBI:168450, ZINC:ZINC000005999143, SureChEMBL:SCHEMBL3688642, MolPort-009-753-034

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Chemical structure information

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

InChI:
InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3

InChIKey:
IBXCKSUZOFKGSB-UHFFFAOYSA-N

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

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

Link to spectral information:
MSBNK-Washington_State_Univ-BML01592, MSBNK-Washington_State_Univ-BML81602, MSBNK-Washington_State_Univ-BML81601, MSBNK-Washington_State_Univ-BML81600, MSBNK-Washington_State_Univ-BML81603, MSBNK-Washington_State_Univ-BML01627, MSBNK-Washington_State_Univ-BML01619, MSBNK-Washington_State_Univ-BML01601, MSBNK-Washington_State_Univ-BML01635

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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: 1.683

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Chemical structure download