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COCONUT Compound

Crocin

CNP0120486.2 · C44H64O24 · View on COCONUT ↗

2D Structure

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Identifiers

NameCrocin
IUPAC Namebis[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
COCONUT IDCNP0120486.2
CAS42553-65-1, 94238-00-3, 11012-59-2, 39465-00-4
InChIKeySEBIKDIMAPSUBY-RTJKDTQDSA-N
InChIInChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
SMILESCC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC44H64O24
Molecular Weight976.97
Exact Mass976.37875
Log P (ALogP)-5.23
TPSA391.20
H-Bond Donors / Acceptors14 / 24
Rotatable Bonds18
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.03
NP-likeness1.11

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassMiscellaneous apocarotenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassDiterpenoids

Reported in GR-MAPs Plants

Crocus sativus as “Crocus sativus; Crocus sativus L.” in COCONUT

References (58)

  1. 10.1002/(SICI)1099-1573(199809)12:6<400::AID-PTR321>3.0.CO;2-4
  2. 10.1002/(SICI)1099-1573(200005)14:3<149::AID-PTR665>3.0.CO;2-5
  3. 10.1002/(SICI)1521-4168(19980901)21:9<523::AID-JHRC523>3.0.CO;2-B
  4. 10.1002/(sici)1099-1573(200005)14:3<149::aid-ptr665>3.0.co;2-5
  5. 10.1002/9780470744307.gat218
  6. 10.1002/CHIN.200313168
  7. 10.1002/HLCA.19270100148
  8. 10.1002/biuz.19840140514
  9. 10.1002/food.19880321030
  10. 10.1002/hlca.19270100148
  11. 10.1002/hlca.192901201103
  12. 10.1002/hlca.19330160194
  13. 10.1002/ptr.1749
  14. 10.1002/ptr.5130
  15. 10.1007/BF02858789
  16. 10.1007/S11418-009-0360-6
  17. 10.1007/bf02862326
  18. 10.1016/0021-9673(92)85699-T
  19. 10.1016/0021-9673(93)83301-8
  20. 10.1016/0021-9673(95)00044-n
  21. 10.1016/0304-3835(95)04067-6
  22. 10.1016/B978-0-12-818638-1.00021-6
  23. 10.1016/J.BMCL.2012.11.099
  24. 10.1016/J.CHROMA.2013.12.001
  25. 10.1016/J.FEBSLET.2012.03.003
  26. 10.1016/J.FOODCHEM.2005.11.020
  27. 10.1016/J.PHYMED.2008.06.005
  28. 10.1016/S0021-9673(98)00938-8
  29. 10.1016/S0021-9673(99)00600-7
  30. 10.1016/S0887-2333(03)00098-5
  31. 10.1016/S0969-2126(98)00029-X
  32. 10.1016/j.bmcl.2012.11.099
  33. 10.1016/j.chroma.2013.12.001
  34. 10.1016/j.febslet.2012.03.003
  35. 10.1016/j.foodchem.2005.11.020
  36. 10.1016/j.foodres.2010.07.033
  37. 10.1021/JF950713E
  38. 10.1021/JF9603487
  39. 10.1021/JF991263J
  40. 10.1021/NP020188V

Showing 40 of 58. 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.