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COCONUT Compound

Picein

CNP0143206.1 · C14H18O7 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NamePicein
IUPAC Name1-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]ethanone
COCONUT IDCNP0143206.1
CAS530-14-3
InChIKeyGOZCEKPKECLKNO-RKQHYHRCSA-N
InChIInChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
SMILESCC(=O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

Properties

Molecular FormulaC14H18O7
Molecular Weight298.29
Exact Mass298.10525
Log P (ALogP)-0.93
TPSA116.45
H-Bond Donors / Acceptors4 / 7
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness1.44

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (44)

  1. 10.1002/(SICI)1099-1565(199601)7:1<42::AID-PCA282>3.0.CO;2-K
  2. 10.1007/BF00487242
  3. 10.1007/BF00570214
  4. 10.1007/S10600-008-9045-8
  5. 10.1016/0021-9673(95)00755-5
  6. 10.1016/0031-9422(86)88020-7
  7. 10.1016/0031-9422(95)00947-7
  8. 10.1016/0040-4020(95)00352-9
  9. 10.1016/J.BMC.2010.08.008
  10. 10.1016/J.BMC.2011.07.036
  11. 10.1016/J.BMCL.2015.02.024
  12. 10.1016/J.FOODCHEM.2012.04.011
  13. 10.1016/S0021-9673(01)81312-1
  14. 10.1016/S0031-9422(00)00192-8
  15. 10.1016/S0031-9422(00)88609-4
  16. 10.1016/S0031-9422(00)89534-5
  17. 10.1016/S0031-9422(00)90399-6
  18. 10.1016/S0031-9422(01)00415-0
  19. 10.1016/S0031-9422(02)00011-0
  20. 10.1016/S0031-9422(02)00140-1
  21. 10.1016/S0031-9422(96)00388-3
  22. 10.1016/S0031-9422(97)00341-5
  23. 10.1016/S0031-9422(98)00090-9
  24. 10.1016/S0304-3835(99)00160-3
  25. 10.1016/S0305-1978(98)90077-1
  26. 10.1016/j.bmc.2011.07.036
  27. 10.1021/JF011108G
  28. 10.1021/JF980614B
  29. 10.1021/JF981282D
  30. 10.1023/B:CONC.0000033925.00693.7B
  31. 10.1055/S-2005-873201
  32. 10.1055/S-2006-962066
  33. 10.1055/S-2006-962721
  34. 10.1055/S-2007-969127
  35. 10.1111/J.1439-0329.1984.TB00188.X
  36. 10.1111/J.1439-0329.1985.TB00877.X
  37. 10.1248/CPB.51.467
  38. 10.1248/CPB.52.615
  39. 10.1248/CPB.60.397
  40. 10.1515/ZNC-1994-9-1013

Showing 40 of 44. See all references on COCONUT.

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.