Summary

IMPPAT Phytochemical identifier: IMPHY016691

Phytochemical name: Isoleptospermone

Synonymous chemical names:
iso-leptospermone, isoleptospermone

External chemical identifiers:
CID:59518515, ChEBI:174520, FDASRS:I1GHU5G4KJ, SureChEMBL:SCHEMBL11366019

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Chemical structure information

SMILES:
CCC(C(=O)C1C(=O)C(C)(C)C(=O)C(C1=O)(C)C)C

InChI:
InChI=1S/C15H22O4/c1-7-8(2)10(16)9-11(17)14(3,4)13(19)15(5,6)12(9)18/h8-9H,7H2,1-6H3

InChIKey:
ZDZMTTISWJCOAE-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)CC=O)CC)C)C=O)CC6=O))C)C)))))))C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(=O)CC(=O)C1

Scaffold Graph/Node level:
OC1CC(O)CC(O)C1

Scaffold Graph level:
CC1CC(C)CC(C)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Simple cyclic polyketides

NP-Likeness score: 1.39

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Chemical structure download