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COCONUT Compound

262350-56-1

CNP0159744.1 · C34H28O22 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name262350-56-1
IUPAC Name[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
COCONUT IDCNP0159744.1
InChIKeyXFLTYUCKJRFDOU-XPMKZLBQSA-N
InChIInChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1
SMILESO=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

Properties

Molecular FormulaC34H28O22
Molecular Weight788.58
Exact Mass788.10722
Log P (ALogP)0.70
TPSA377.42
H-Bond Donors / Acceptors13 / 22
Rotatable Bonds9
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.06
NP-likeness0.79

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassGallotannins
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassTannins
Chemical SubclassTannins

Reported in GR-MAPs Plants

Euphorbia thymifolia L. as “Euphorbia thymifolia” in COCONUT

References (4)

  1. 10.1002/pca.1082
  2. 10.1016/0031-9422(90)85288-Q
  3. 10.1016/S0031-9422(01)00265-5
  4. 10.1021/JF802974M

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.