Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006511

Phytochemical name: (E)-Eremophila 1(10),7(11)-dien-12-al

Synonymous chemical names:
(e)-isovalencenal

External chemical identifiers:
CID:CID_6428371

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Chemical structure information

SMILES:
O=C/C(=C/1\CCC2=CCC[C@H]([C@@]2(C1)C)C)/C

InChI:
InChI=1S/C15H22O/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h6,10,12H,4-5,7-9H2,1-3H3/b13-11+/t12-,15+/m1/s1

InChIKey:
SVFQWLHYXVFRHQ-GDULLBNJSA-N

DeepSMILES:
O=C/C=C\CCC=CCC[C@H][C@@]6C\%10)C))C)))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2=CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eremophilane sesquiterpenoids

NP-Likeness score: 2.846

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Chemical structure download