Summary

IMPPAT Phytochemical identifier: IMPHY017595

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

Synonymous chemical names:
(e)-eremophila-1(10),7(11)-dien-12-yl acetate

External chemical identifiers:
CID:6428373

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Chemical structure information

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

InChI:
InChI=1S/C17H26O2/c1-12(11-19-14(3)18)15-8-9-16-7-5-6-13(2)17(16,4)10-15/h7,13H,5-6,8-11H2,1-4H3/b15-12+/t13-,17+/m1/s1

InChIKey:
PAGIZIHMWSSCEF-KKRUECSZSA-N

DeepSMILES:
CC=O)OC/C=CCCC=CCC[C@H][C@@]6C%10)C))C)))))))))/C

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

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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: 2.14

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Chemical structure download