Summary

IMPPAT Phytochemical identifier: IMPHY002454

Phytochemical name: Anisomelyl acetate

Synonymous chemical names:
anisomelyl acetate

External chemical identifiers:
CID:101596909

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Chemical structure information

SMILES:
CC(=O)OC/C/1=C/CC/C(=CCC(CC/C(=C/CC1)/C)C(=C)C)/C

InChI:
InChI=1S/C22H34O2/c1-17(2)22-14-12-18(3)8-6-10-21(16-24-20(5)23)11-7-9-19(4)13-15-22/h8,11,13,22H,1,6-7,9-10,12,14-16H2,2-5H3/b18-8+,19-13-,21-11+

InChIKey:
AVYSQPXMVBYBML-UBCTYAASSA-N

DeepSMILES:
CC=O)OC/C=C/CC/C=CCCCC/C=C/CC%14)))/C))))C=C)C)))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=CCCCCC=CCC1

Scaffold Graph/Node level:
C1CCCCCCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Cembrane diterpenoids

NP-Likeness score: 1.907

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Chemical structure download