Summary

IMPPAT Phytochemical identifier: IMPHY008980

Phytochemical name: Loliolide acetate

Synonymous chemical names:
loliolide acetate

Chemical structure information

SMILES:
CC(=O)O[C@@H]1CC(C)(C)C2=CC(=O)O[C@]2(C1)C

InChI:
InChI=1S/C13H18O4/c1-8(14)16-9-6-12(2,3)10-5-11(15)17-13(10,4)7-9/h5,9H,6-7H2,1-4H3/t9-,13+/m1/s1

InChIKey:
CGUDKDIHQSAKSW-RNCFNFMXSA-N

DeepSMILES:
CC=O)O[C@@H]CCC)C)C=CC=O)O[C@]5C9)C

Functional groups:
CC(=O)OC, CC1=CC(=O)OC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCC2O1

Scaffold Graph/Node level:
OC1CC2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.601

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Chemical structure download