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COCONUT Compound

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol

CNP0236365.1 · C15H20O7 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol
IUPAC Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-(4-allyl-2-hydroxy-phenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
COCONUT IDCNP0236365.1
InChIKeySUXVWSIPTXXPOZ-UXXRCYHCSA-N
InChIInChI=1S/C15H20O7/c1-2-3-8-4-5-10(9(17)6-8)21-15-14(20)13(19)12(18)11(7-16)22-15/h2,4-6,11-20H,1,3,7H2/t11-,12-,13+,14-,15-/m1/s1
SMILESC=CCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1

Properties

Molecular FormulaC15H20O7
Molecular Weight312.32
Exact Mass312.12090
Log P (ALogP)-0.70
TPSA119.61
H-Bond Donors / Acceptors5 / 7
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness2.15

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical SuperclassBenzenoids
Chemical ClassPhenol ethers
Chemical SubclassPhenol ethers

Reported in GR-MAPs Plants

Ocimum sanctum as “ocimum sanctum; Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum as “ocimum sanctum; Ocimum tenuiflorum” in COCONUT

References (4)

  1. 10.1016/J.PHYTOCHEM.2010.08.009
  2. 10.1016/S0031-9422(97)01112-6
  3. 10.1021/JF025529P
  4. 10.1021/NP0700164

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.