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COCONUT Compound

14364-05-7

CNP0142351.1 · C15H18O8 · View on COCONUT ↗

2D Structure

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Identifiers

Name14364-05-7
IUPAC Name(~{E})-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoic acid
COCONUT IDCNP0142351.1
CAS117405-49-9
InChIKeyLJFYQZQUAULRDF-FDGSXQGBSA-N
InChIInChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10-,12-,13+,14-,15-/m1/s1
SMILESO=C(O)/C=C/C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

Properties

Molecular FormulaC15H18O8
Molecular Weight326.30
Exact Mass326.10017
Log P (ALogP)-1.04
TPSA136.68
H-Bond Donors / Acceptors5 / 7
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.43
NP-likeness1.70

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassCinnamic acids and derivatives
Chemical SubclassCinnamic acids and derivatives

Reported in GR-MAPs Plants

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

References (16)

  1. 10.1016/0031-9422(94)00599-O
  2. 10.1016/0031-9422(95)00144-V
  3. 10.1016/0031-9422(96)00122-7
  4. 10.1016/J.PHYTOCHEM.2008.11.006
  5. 10.1016/S0031-9422(00)00143-6
  6. 10.1016/S0031-9422(00)80722-0
  7. 10.1016/S0031-9422(96)00388-3
  8. 10.1016/S0040-4039(02)01848-8
  9. 10.1016/j.bmcl.2016.08.094
  10. 10.1021/JF0347517
  11. 10.1021/JF049450R
  12. 10.1021/JF061155E
  13. 10.1021/JF900625R
  14. 10.1080/10286020801892425
  15. 10.1104/PP.121.1.135
  16. 10.1248/CPB.39.2362

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.