Summary

IMPPAT Phytochemical identifier: IMPHY017842

Phytochemical name: Methyl eremophila-1(10),11(13)-dien-12-oate

Synonymous chemical names:
methyl eremophila-1(10),11(13)-dien-12-oate

External chemical identifiers:
CID:91747777

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Chemical structure information

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

InChI:
InChI=1S/C16H24O2/c1-11-6-5-7-14-9-8-13(10-16(11,14)3)12(2)15(17)18-4/h7,11,13H,2,5-6,8-10H2,1,3-4H3/t11-,13+,16+/m0/s1

InChIKey:
VCDRMAJPDHYODA-NORZTCDRSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: 2.573

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Chemical structure download