Summary

IMPPAT Phytochemical identifier: IMPHY013435

Phytochemical name: Citrusinol

Synonymous chemical names:
citrusinol

External chemical identifiers:
CID:44259051, ChEMBL:CHEMBL463744, ChEBI:175501

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2c3C=CC(Oc3cc(c2c(=O)c1O)O)(C)C

InChI:
InChI=1S/C20H16O6/c1-20(2)8-7-12-14(26-20)9-13(22)15-16(23)17(24)18(25-19(12)15)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3

InChIKey:
OKQQXHUICMLKQI-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))coccC=CCOc6ccc%10c=O)c%14O))))O)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 2.421

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Chemical structure download