Summary

IMPPAT Phytochemical identifier: IMPHY015606

Phytochemical name: Dehydrosabinaketone

Synonymous chemical names:
dehydrosabinaketone, dehydrosabine ketone

External chemical identifiers:
CID:527426

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Chemical structure information

SMILES:
CC(C12C=CC(=O)C2C1)C

InChI:
InChI=1S/C9H12O/c1-6(2)9-4-3-8(10)7(9)5-9/h3-4,6-7H,5H2,1-2H3

InChIKey:
IBMZINAPWMATGM-UHFFFAOYSA-N

DeepSMILES:
CCCC=CC=O)C5C6))))))C

Functional groups:
O=C1C=CCC1

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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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Thujane monoterpenoids

NP-Likeness score: 2.27

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Chemical structure download