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COCONUT Compound

(2~{S},3~{S},4~{S},5~{R},6~{R})-2-(4-hydroxy-3-methoxy-phenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

CNP0140685.2 · C13H18O8 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(2~{S},3~{S},4~{S},5~{R},6~{R})-2-(4-hydroxy-3-methoxy-phenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
COCONUT IDCNP0140685.2
InChIKeyKWVHACHAQJFTLZ-QNWJLWSRSA-N
InChIInChI=1S/C13H18O8/c1-19-8-4-6(2-3-7(8)15)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10+,11+,12+,13-/m1/s1
SMILESCOC1=CC(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)=CC=C1O

Properties

Molecular FormulaC13H18O8
Molecular Weight302.28
Exact Mass302.10017
Log P (ALogP)-1.42
TPSA128.84
H-Bond Donors / Acceptors5 / 8
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness1.92

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassPhenols
Chemical SubclassMethoxyphenols

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (8)

  1. 10.1007/S11418-005-0021-3
  2. 10.1007/S11418-008-0256-X
  3. 10.1016/0031-9422(95)00144-V
  4. 10.1016/J.PHYTOCHEM.2007.12.002
  5. 10.1016/S0031-9422(00)00337-X
  6. 10.1021/NP9006298
  7. 10.1248/CPB.50.605
  8. 10.1248/CPB.54.297

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.