Summary

IMPPAT Phytochemical identifier: IMPHY005555

Phytochemical name: Futoquinol

Synonymous chemical names:
futoquinol

External chemical identifiers:
CID:5281817, ChEMBL:CHEMBL498296, ChEBI:5203, MolPort-039-141-994

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Chemical structure information

SMILES:
C=CCC1=CC(OC)(C(=CC1=O)OC)/C(=C/c1ccc2c(c1)OCO2)/C

InChI:
InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+

InChIKey:
AOZTYYBGNNXAOI-NTEUORMPSA-N

DeepSMILES:
C=CCC=CCOC))C=CC6=O)))OC)))/C=C/cccccc6)OCO5)))))))))/C

Functional groups:
C=CC, COC, COC1=CC(=O)C(C)=CC1, c/C=C(/C)C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(C=Cc2ccc3c(c2)OCO3)C=C1

Scaffold Graph/Node level:
OC1CCC(CCC2CCC3OCOC3C2)CC1

Scaffold Graph level:
CC1CCC(CCC2CCC3CCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.947

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Chemical structure download