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COCONUT Compound

Roseoside

CNP0241893.1 · C19H30O8 · View on COCONUT ↗

2D Structure

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Identifiers

NameRoseoside
IUPAC Name(4~{S})-4-hydroxy-3,5,5-trimethyl-4-[(~{E},3~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
COCONUT IDCNP0241893.1
CAS54835-70-0
InChIKeySWYRVCGNMNAFEK-MHXFFUGFSA-N
InChIInChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC19H30O8
Molecular Weight386.44
Exact Mass386.19407
Log P (ALogP)-0.58
TPSA136.68
H-Bond Donors / Acceptors5 / 8
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.40
NP-likeness2.70

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassMegastigmanes
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acyl glycosides

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Catharanthus roseus as “Catharanthus roseus” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT

References (83)

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  2. 10.1002/RCM.5123
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  4. 10.1007/S10600-013-0549-5
  5. 10.1007/S11418-007-0151-X
  6. 10.1007/S11418-007-0158-3
  7. 10.1007/S11418-007-0219-7
  8. 10.1007/S11418-009-0370-4
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  10. 10.1016/0031-9422(88)83141-8
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  13. 10.1016/0031-9422(96)00235-X
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  18. 10.1016/J.PHYTOCHEM.2007.10.019
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  20. 10.1016/S0031-9422(00)81577-0
  21. 10.1016/S0031-9422(00)81745-8
  22. 10.1016/S0031-9422(96)00359-7
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  24. 10.1016/S0031-9422(97)00928-X
  25. 10.1016/S0031-9422(98)00603-7
  26. 10.1016/S0031-9422(98)00697-9
  27. 10.1016/S0040-4020(01)90428-4
  28. 10.1016/j.fitote.2018.02.017
  29. 10.1021/JF00041A004
  30. 10.1021/JF034954V
  31. 10.1021/JF950547A
  32. 10.1021/JF980119F
  33. 10.1021/JF980160I
  34. 10.1021/NP000061A
  35. 10.1021/NP010035S
  36. 10.1021/NP0105578
  37. 10.1021/NP030423P
  38. 10.1021/NP0502138
  39. 10.1021/NP50035A032
  40. 10.1021/NP50086A001

Showing 40 of 83. 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.