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COCONUT Compound

Betulalbuside A

CNP0295769.1 · C16H28O7 · View on COCONUT ↗

2D Structure

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Identifiers

NameBetulalbuside A
IUPAC Name(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{E},6~{R})-6-hydroxy-2,6-dimethyl-octa-2,7-dienoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
COCONUT IDCNP0295769.1
CAS64776-96-1
InChIKeyWEHZDNHJZBEGME-PAHMEIBGSA-N
InChIInChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15-,16+/m1/s1
SMILESC=C[C@](C)(O)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC16H28O7
Molecular Weight332.39
Exact Mass332.18350
Log P (ALogP)-0.53
TPSA119.61
H-Bond Donors / Acceptors5 / 7
Rotatable Bonds8
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.38
NP-likeness2.78

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acyl glycosides

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT

References (6)

  1. 10.1016/0031-9422(94)00585-H
  2. 10.1016/J.BMCL.2011.03.078
  3. 10.1016/j.bmcl.2011.03.078
  4. 10.1016/j.bse.2020.104210
  5. 10.1248/BPB.18.1396
  6. 10.1248/CPB.52.1086

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.