Summary

IMPPAT Phytochemical identifier: IMPHY007286

Phytochemical name: Umbellulon

Synonymous chemical names:
3-thujen-2-one, thujen-2-one, umbellulone

External chemical identifiers:
CID:91195, SureChEMBL:SCHEMBL11921841

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Chemical structure information

SMILES:
CC1=CC(=O)C2(C1C2)C(C)C

InChI:
InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3

InChIKey:
LTTVJAQLCIHAFV-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CC5C3))CC)C

Functional groups:
CC1=CC(=O)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC12

Scaffold Graph/Node level:
OC1CCC2CC12

Scaffold Graph level:
CC1CCC2CC12

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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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Thujane monoterpenoids

NP-Likeness score: 1.947

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Chemical structure download