Summary

IMPPAT Phytochemical identifier: IMPHY003320

Phytochemical name: Helioxanthin

Synonymous chemical names:
helioxanthin

External chemical identifiers:
CID:177023, ChEMBL:CHEMBL436474, ZINC:ZINC000006093906, SureChEMBL:SCHEMBL2960321, MolPort-046-860-045

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Chemical structure information

SMILES:
O=C1OCc2c1cc1ccc3c(c1c2c1ccc2c(c1)OCO2)OCO3

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

InChIKey:
JUBRYHUFFFYTGR-UHFFFAOYSA-N

DeepSMILES:
O=COCcc5ccccccc6c%10cccccc6)OCO5))))))))))OCO5

Functional groups:
c1cOCO1, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3

Scaffold Graph/Node level:
OC1OCC2C1CC1CCC3OCOC3C1C2C1CCC2OCOC2C1

Scaffold Graph level:
CC1CCC2C1CC1CCC3CCCC3C1C2C1CCC2CCCC2C1

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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: 1.004

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Chemical structure download