Summary

IMPPAT Phytochemical identifier: IMPHY009925

Phytochemical name: 2H-1-Benzopyran-2-one, 7-((9-(3,3-dimethyloxiranyl)-3,7-dimethyl-2,6-nonadienyl)oxy)-6,8-dimethoxy-, (E,E)-(-)-

Synonymous chemical names:
epoxyfarnochrol

External chemical identifiers:
CID:6440800

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Chemical structure information

SMILES:
COc1cc2ccc(=O)oc2c(c1OC/C=C(/CC/C=C(/CCC1OC1(C)C)C)C)OC

InChI:
InChI=1S/C26H34O6/c1-17(10-12-21-26(3,4)32-21)8-7-9-18(2)14-15-30-24-20(28-5)16-19-11-13-22(27)31-23(19)25(24)29-6/h8,11,13-14,16,21H,7,9-10,12,15H2,1-6H3/b17-8+,18-14+

InChIKey:
SWLXITARPMBYFD-BYKJUDHZSA-N

DeepSMILES:
COcccccc=O)oc6cc%10OC/C=C/CC/C=C/CCCOC3C)C))))))C)))))C))))))OC

Functional groups:
C/C=C(/C)C, CC1OC1(C)C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(OCC=CCCC=CCCC3CO3)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OCCCCCCCCCC3CO3)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CCCCCCCCCCC3CC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.949

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Chemical structure download