Summary

IMPPAT Phytochemical identifier: IMPHY015791

Phytochemical name: Leptospermone

Synonymous chemical names:
leptospermone

External chemical identifiers:
CID:3083632, ChEMBL:CHEMBL4090482, FDASRS:2F8XBE046L, SureChEMBL:SCHEMBL1573209

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Chemical structure information

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

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

InChIKey:
YDWYMAHAWHBPPT-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: 1.231

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Chemical structure download