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COCONUT Compound

84297-49-4

CNP0136897.1 · C34H28O22 · View on COCONUT ↗

2D Structure

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Identifiers

Name84297-49-4
IUPAC Name[(2~{R},3~{S},4~{S},5~{R},6~{S})-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
COCONUT IDCNP0136897.1
InChIKeyYXZYFHXWEOAXLF-UGAZNADUSA-N
InChIInChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27+,28-,29-,34+/m1/s1
SMILESO=C(OC[C@H]1O[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](O)[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-likeness0.84

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

Emblica officinalis as “Phyllanthus emblica” in COCONUT

References (18)

  1. 10.1007/S10600-011-9956-7
  2. 10.1016/0031-9422(90)89047-D
  3. 10.1016/0031-9422(92)80352-F
  4. 10.1016/0031-9422(92)83641-B
  5. 10.1016/J.PHYTOCHEM.2003.11.017
  6. 10.1016/S0031-9422(00)81446-6
  7. 10.1016/S0031-9422(00)83125-8
  8. 10.1016/S0031-9422(00)83742-5
  9. 10.1016/S0031-9422(96)00702-9
  10. 10.1016/S0367-326X(00)00252-5
  11. 10.1016/s0367-326x(00)00252-5
  12. 10.1248/CPB.38.1211
  13. 10.1248/CPB.38.1844
  14. 10.1248/CPB.39.884
  15. 10.1248/CPB.42.1803
  16. 10.1248/CPB.50.841
  17. 10.1248/cpb.38.1218
  18. 10.3390/MOLECULES22101606

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.