Summary

IMPPAT Phytochemical identifier: IMPHY001059

Phytochemical name: Bakkenolide A

Synonymous chemical names:
fukinanolide

External chemical identifiers:
CID:442173, ChEBI:2984, ZINC:ZINC000004098028, FDASRS:T86ZPP5FMQ, SureChEMBL:SCHEMBL20225099, MolPort-028-600-138

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Chemical structure information

SMILES:
C[C@H]1CCC[C@H]2[C@]1(C)C[C@@]1(C2)C(=O)OCC1=C

InChI:
InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1

InChIKey:
OVXAYHNZXBOVPV-QMGNLALYSA-N

DeepSMILES:
C[C@H]CCC[C@H][C@]6C)C[C@@]C5)C=O)OCC5=C

Functional groups:
C=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1COC(=O)C12CC1CCCCC1C2

Scaffold Graph/Node level:
CC1COC(O)C12CC1CCCCC1C2

Scaffold Graph level:
CC1CCC(C)C12CC1CCCCC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Fukinane sesquiterpenoids

NP-Likeness score: 2.782

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Chemical structure download