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COCONUT Compound

1-(4-Hydroxybenzoyl)glucose

CNP0289005.1 · C13H16O8 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-(4-Hydroxybenzoyl)glucose
IUPAC Name[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 4-hydroxybenzoate
COCONUT IDCNP0289005.1
CAS25545-07-7
InChIKeyXWTGDGASXRARSP-HMUNZLOLSA-N
InChIInChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1

Properties

Molecular FormulaC13H16O8
Molecular Weight300.26
Exact Mass300.08452
Log P (ALogP)-1.65
TPSA136.68
H-Bond Donors / Acceptors5 / 8
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.42
NP-likeness1.91

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassSimple phenolic acids
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoic acids and derivatives

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT

References (11)

  1. 10.1007/s10068-016-0009-7
  2. 10.1016/J.PHYTOL.2013.10.006
  3. 10.1016/j.phytol.2013.10.006
  4. 10.1021/JF100332W
  5. 10.1021/NP049581M
  6. 10.1021/NP049581M.S001
  7. 10.1021/jf0604790
  8. 10.1021/np049581m
  9. 10.1055/S-2005-873201
  10. 10.1248/BPB.25.1101
  11. 10.1248/CPB.50.1305

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.