Summary

IMPPAT Phytochemical identifier: IMPHY015517

Phytochemical name: Isobornyl benzoate

Synonymous chemical names:
bornyl benzoate

External chemical identifiers:
CID:117336, SureChEMBL:SCHEMBL309536

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Chemical structure information

SMILES:
O=C(c1ccccc1)OC1CC2C(C1(C)CC2)(C)C

InChI:
InChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3

InChIKey:
FLOISDYCXINJOB-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))OCCCCC5C)CC5)))C)C

Functional groups:
cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCC1C2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCC1C2)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC1C2)C1CCCCC1

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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: Camphane monoterpenoids

NP-Likeness score: 1.39

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Chemical structure download