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COCONUT Compound

Raspberry ketone glucoside

CNP0140593.2 · C16H22O7 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameRaspberry ketone glucoside
IUPAC Name4-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]butan-2-one
COCONUT IDCNP0140593.2
CAS38963-94-9
InChIKeyIDONYWHRKBUDOR-IBEHDNSVSA-N
InChIInChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1
SMILESCC(=O)CCC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

Properties

Molecular FormulaC16H22O7
Molecular Weight326.35
Exact Mass326.13655
Log P (ALogP)-0.61
TPSA116.45
H-Bond Donors / Acceptors4 / 7
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness1.57

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassPhenol ethers
Chemical SubclassPhenol ethers

Reported in GR-MAPs Plants

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

References (4)

  1. 10.1016/0031-9422(88)83141-8
  2. 10.1016/0031-9422(91)85044-Z
  3. 10.1016/S0031-9422(00)00370-8
  4. 10.1055/S-2008-1074581

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.