Summary

IMPPAT Phytochemical identifier: IMPHY015649

Phytochemical name: (E)-nuciferyl formate

Synonymous chemical names:
(e)-nuciferyl formate

External chemical identifiers:
CID:6429178

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Chemical structure information

SMILES:
O=COC/C(=C/CCCCc1ccc(cc1)C)/C

InChI:
InChI=1S/C16H22O2/c1-14-8-10-16(11-9-14)7-5-3-4-6-15(2)12-18-13-17/h6,8-11,13H,3-5,7,12H2,1-2H3/b15-6+

InChIKey:
LIGLXUWLWGOJKZ-GIDUJCDVSA-N

DeepSMILES:
O=COC/C=C/CCCCcccccc6))C))))))))))/C

Functional groups:
C/C=C(/C)C, COC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 0.953

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Chemical structure download