|
Menu

COCONUT Compound

3EEC4Q65S4

CNP0289995.4 · C19H30O7 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name3EEC4Q65S4
IUPAC Name(4~{R})-3,5,5-trimethyl-4-[(~{E},3~{S})-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 IDCNP0289995.4
InChIKeySZOPSAFLRCYJCX-RBOSQNBPSA-N
InChIInChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13-,14+,15+,16-,17+,18+/m0/s1
SMILESCC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC19H30O7
Molecular Weight370.44
Exact Mass370.19915
Log P (ALogP)0.31
TPSA116.45
H-Bond Donors / Acceptors4 / 7
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness2.50

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

Salvia officinalis as “Salvia officinalis” in COCONUT

References (13)

  1. 10.1016/J.BMCL.2013.12.098
  2. 10.1016/J.PHYTOCHEM.2006.10.027
  3. 10.1016/J.PHYTOCHEM.2008.11.006
  4. 10.1016/J.PHYTOCHEM.2009.07.020
  5. 10.1016/S0031-9422(00)89743-5
  6. 10.1016/S0031-9422(96)00359-7
  7. 10.1016/j.bmcl.2011.05.087
  8. 10.1016/j.bmcl.2013.12.098
  9. 10.1021/JF980160I
  10. 10.1248/CPB.48.1803
  11. 10.1248/CPB.49.1388
  12. 10.1248/CPB.55.1277
  13. 10.3987/COM-98-S(H)76

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.