Summary

IMPPAT Phytochemical identifier: IMPHY007685

Phytochemical name: (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Synonymous chemical names:
bornyl ferulate

External chemical identifiers:
CID:5315483, ChEMBL:CHEMBL1584796, ChEBI:157707, SureChEMBL:SCHEMBL18227010, MolPort-001-742-377

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)OC2CC3C(C2(C)CC3)(C)C)ccc1O

InChI:
InChI=1S/C20H26O4/c1-19(2)14-9-10-20(19,3)17(12-14)24-18(22)8-6-13-5-7-15(21)16(11-13)23-4/h5-8,11,14,17,21H,9-10,12H2,1-4H3/b8-6+

InChIKey:
PKAIECBWQZFYRP-SOFGYWHQSA-N

DeepSMILES:
COccc/C=C/C=O)OCCCCC5C)CC5)))C)C)))))))))ccc6O

Functional groups:
c/C=C/C(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CC2CCC1C2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CC2CCC1C2

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CC2CCC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Camphane monoterpenoids

NP-Likeness score: 1.759

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Chemical structure download