Summary

IMPPAT Phytochemical identifier: IMPHY011438

Phytochemical name: Bornyl isovalerate

Synonymous chemical names:
bornyl isovalerate, bornyval

External chemical identifiers:
CID:23623651, ZINC:ZINC000001851053, FDASRS:4P1Q0678RW, SureChEMBL:SCHEMBL14867335

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Chemical structure information

SMILES:
CC(CC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C

InChI:
InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12+,15+/m0/s1

InChIKey:
MPYYVGIJHREDBO-YWPYICTPSA-N

DeepSMILES:
CCCC=O)O[C@@H]C[C@H]C[C@]5C)CC5)))C)C))))))))C

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC1C2

Scaffold Graph/Node level:
C1CC2CCC1C2

Scaffold Graph level:
C1CC2CCC1C2

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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: 1.903

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Chemical structure download