Summary

IMPPAT Phytochemical identifier: IMPHY015764

Phytochemical name: 7H-2,4a-Methanonaphthalen-7-one, 1,2,3,4,5,6-hexahydro-1,1,5,5-tetramethyl-

Synonymous chemical names:
isolongifolen-9-one

External chemical identifiers:
CID:90971, SureChEMBL:SCHEMBL20425497

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Chemical structure information

SMILES:
O=C1C=C2C(C)(C)C3CC2(C(C1)(C)C)CC3

InChI:
InChI=1S/C15H22O/c1-13(2)9-11(16)7-12-14(3,4)10-5-6-15(12,13)8-10/h7,10H,5-6,8-9H2,1-4H3

InChIKey:
LGSKOQUJWNADCQ-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCC)C)CCC5CC9)C)C))CC5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CC3CCC2(CC1)C3

Scaffold Graph/Node level:
OC1CCC23CCC(CC2C1)C3

Scaffold Graph level:
CC1CCC23CCC(CC2C1)C3

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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: Longifolane sesquiterpenoids

NP-Likeness score: 2.647

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Chemical structure download