Summary

IMPPAT Phytochemical identifier: IMPHY012578

Phytochemical name: Retrohelioxanthin

Synonymous chemical names:
retrohelioxanthin

External chemical identifiers:
CID:492901, ChEMBL:CHEMBL605191, ZINC:ZINC000032064395, SureChEMBL:SCHEMBL6912249

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Chemical structure information

SMILES:
O=C1OCc2c1c(c1ccc3c(c1)OCO3)c1c(c2)ccc2c1OCO2

InChI:
InChI=1S/C20H12O6/c21-20-18-12(7-22-20)5-10-2-4-14-19(26-9-24-14)17(10)16(18)11-1-3-13-15(6-11)25-8-23-13/h1-6H,7-9H2

InChIKey:
LUPBOBWJAIWMIH-UHFFFAOYSA-N

DeepSMILES:
O=COCcc5ccccccc6)OCO5))))))))ccc6)cccc6OCO5

Functional groups:
c1cOCO1, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c21)OCO4

Scaffold Graph/Node level:
OC1OCC2CC3CCC4OCOC4C3C(C3CCC4OCOC4C3)C21

Scaffold Graph level:
CC1CCC2CC3CCC4CCCC4C3C(C3CCC4CCCC4C3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 0.94

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Chemical structure download