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COCONUT Compound

[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate

CNP0389436.3 · C20H20O14 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
IUPAC Name[(2~{R},3~{R},4~{S},5~{R},6~{R})-2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate
COCONUT IDCNP0389436.3
InChIKeyLRRLFFLVWQTQGZ-WRMYNCHHSA-N
InChIInChI=1S/C20H20O14/c21-5-12-15(28)16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16+,17-,20-/m1/s1
SMILESO=C(O[C@@H]1[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](CO)O[C@H]1O)C1=CC(O)=C(O)C(O)=C1

Properties

Molecular FormulaC20H20O14
Molecular Weight484.37
Exact Mass484.08531
Log P (ALogP)-1.26
TPSA243.90
H-Bond Donors / Acceptors9 / 14
Rotatable Bonds5
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.18
NP-likeness1.39

Classification

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

Reported in GR-MAPs Plants

Euphorbia thymifolia L. as “Euphorbia thymifolia” in COCONUT

References (9)

  1. 10.1007/S10600-011-9907-3
  2. 10.1007/S10600-011-9908-2
  3. 10.1016/0031-9422(90)85288-Q
  4. 10.1016/S0031-9422(97)00370-1
  5. 10.1016/S0040-4039(01)91145-1
  6. 10.1016/j.phytochem.2007.03.010
  7. 10.1021/np50094a030
  8. 10.1023/B:CONC.0000003425.70068.85
  9. 10.1248/CPB.37.2083

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.