Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018227

Phytochemical name: 2,10,10-Trimethyltricyclo[7.1.1.0(2,7)]undec-6-en-8-one

Synonymous chemical names:
2,10,10-Trimethyltricyclo[7.1.1.0(2,7)]undec-6-en-8-one

External chemical identifiers:
CID:CID_604934

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Chemical structure information

SMILES:
O=C1C2CC(C2(C)C)C2(C1=CCCC2)C

InChI:
InChI=1S/C14H20O/c1-13(2)10-8-11(13)14(3)7-5-4-6-9(14)12(10)15/h6,10-11H,4-5,7-8H2,1-3H3

InChIKey:
HJCZUMQOFFQREW-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC4C)C))CC6=CCCC6)))))C

Functional groups:
CC=C(C)C(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=CCCCC2C2CC1C2

Scaffold Graph/Node level:
OC1C2CC(C2)C2CCCCC12

Scaffold Graph level:
CC1C2CC(C2)C2CCCCC12

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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: Sesquiterpenoids

NP Classifier Class: Cycloeudesmane sesquiterpenoids

NP-Likeness score: 2.718

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Chemical structure download