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COCONUT Compound

Pinoresinol

CNP0282729.1 · C20H22O6 · View on COCONUT ↗

2D Structure

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Identifiers

NamePinoresinol
IUPAC Name4-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-6-(4-hydroxy-3-methoxy-phenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol
COCONUT IDCNP0282729.1
CAS487-36-5
InChIKeyHGXBRUKMWQGOIE-AFHBHXEDSA-N
InChIInChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1
SMILESCOC1=CC([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3C2=CC=C(O)C(OC)=C2)=CC=C1O

Properties

Molecular FormulaC20H22O6
Molecular Weight358.39
Exact Mass358.14164
Log P (ALogP)3.19
TPSA77.38
H-Bond Donors / Acceptors2 / 6
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.87
NP-likeness1.00

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassLignans
NP ClassFurofuranoid lignans
Chemical SuperclassLignans, neolignans and related compounds
Chemical ClassFuranoid lignans
Chemical SubclassFuran lignans

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Valeriana jatamansi as “Valeriana jatamansi” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (210)

  1. 10.1002/(SICI)1099-1573(199602)10:1<1::AID-PTR757>3.0.CO;2-A
  2. 10.1002/CBDV.201000373
  3. 10.1002/CHIN.200406148
  4. 10.1002/CHIN.200516160
  5. 10.1002/CHIN.200517210
  6. 10.1002/CHIN.200844208
  7. 10.1002/EJLT.200400942
  8. 10.1002/ELPS.200500202
  9. 10.1002/HLCA.200690014
  10. 10.1002/JCCS.199800116
  11. 10.1002/JCCS.200400159
  12. 10.1002/JLAC.199719970313
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  14. 10.1007/BF00563906
  15. 10.1007/BF00776644
  16. 10.1007/BF00777366
  17. 10.1007/BF02975503
  18. 10.1007/BF02980061
  19. 10.1007/BF03216746
  20. 10.1007/S00217-002-0604-0
  21. 10.1007/S00217-005-0160-5
  22. 10.1007/S10600-009-9325-Y
  23. 10.1007/S11418-008-0248-X
  24. 10.1007/S11746-000-0115-4
  25. 10.1016/0031-9422(79)80188-0
  26. 10.1016/0031-9422(83)80247-7
  27. 10.1016/0031-9422(84)83025-3
  28. 10.1016/0031-9422(88)80683-6
  29. 10.1016/0031-9422(88)83027-9
  30. 10.1016/0031-9422(88)83144-3
  31. 10.1016/0031-9422(89)80045-7
  32. 10.1016/0031-9422(90)85290-V
  33. 10.1016/0031-9422(90)87120-J
  34. 10.1016/0031-9422(91)80071-8
  35. 10.1016/0031-9422(91)85148-S
  36. 10.1016/0031-9422(92)83720-J
  37. 10.1016/0031-9422(92)83721-A
  38. 10.1016/0031-9422(92)83741-G
  39. 10.1016/0031-9422(92)83742-H
  40. 10.1016/0031-9422(92)83756-O

Showing 40 of 210. 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.