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COCONUT Compound

D-Pinitol

CNP0201870.14 · C7H14O6 · View on COCONUT ↗

2D Structure

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Identifiers

NameD-Pinitol
IUPAC Name(1~{S},2~{S},4~{S},5~{R})-6-methoxycyclohexane-1,2,3,4,5-pentol
COCONUT IDCNP0201870.14
CAS10284-63-6, 484-68-4, 6090-97-7
InChIKeyDSCFFEYYQKSRSV-FEPQRWDDSA-N
InChIInChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1
SMILESCOC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC7H14O6
Molecular Weight194.18
Exact Mass194.07904
Log P (ALogP)-3.18
TPSA110.38
H-Bond Donors / Acceptors5 / 6
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.30
NP-likeness1.56

Classification

NP PathwayCarbohydrates
NP SuperclassPolyols
NP ClassCyclitols
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT

References (44)

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  5. 10.1016/0031-9422(88)80742-8
  6. 10.1016/0031-9422(90)85294-P
  7. 10.1016/0031-9422(91)83765-D
  8. 10.1016/0305-1978(96)00004-X
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  17. 10.1016/S0031-9422(97)80029-5
  18. 10.1016/S0031-9422(98)00297-0
  19. 10.1016/S0031-9422(99)00106-5
  20. 10.1016/S0044-328X(84)80097-5
  21. 10.1016/S0305-1978(98)90077-1
  22. 10.1016/S0367-326X(00)00152-0
  23. 10.1016/S0367-326X(00)00155-6
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  29. 10.1021/JF00123A066
  30. 10.1021/JF980258X
  31. 10.1021/NP50031A034
  32. 10.1021/NP50037A042
  33. 10.1039/jr9610000499
  34. 10.1055/S-2006-962717
  35. 10.1071/CH9771583
  36. 10.1071/ch18265
  37. 10.1071/ch9771583
  38. 10.1248/YAKUSHI1947.103.9_997
  39. 10.1248/YAKUSHI1947.98.9_1288
  40. 10.1248/yakushi1947.98.9_1288

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.