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COCONUT Compound

104758-20-5

CNP0246512.1 · C23H30O5 · View on COCONUT ↗

2D Structure

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Identifiers

Name104758-20-5
IUPAC Name[(1~{R},3~{a}~{R},4~{R},8~{a}~{S})-8~{a}-hydroxy-1-isopropyl-3~{a},6-dimethyl-3-oxo-2,4,7,8-tetrahydro-1~{H}-azulen-4-yl] 4-methoxybenzoate
COCONUT IDCNP0246512.1
InChIKeyUJYSKNUHBUUKAD-URHOCTSQSA-N
InChIInChI=1S/C23H30O5/c1-14(2)18-13-19(24)22(4)20(12-15(3)10-11-23(18,22)26)28-21(25)16-6-8-17(27-5)9-7-16/h6-9,12,14,18,20,26H,10-11,13H2,1-5H3/t18-,20-,22-,23+/m1/s1
SMILESCOC1=CC=C(C(=O)O[C@@H]2C=C(C)CC[C@]3(O)[C@@H](C(C)C)CC(=O)[C@]23C)C=C1

Properties

Molecular FormulaC23H30O5
Molecular Weight386.49
Exact Mass386.20932
Log P (ALogP)3.94
TPSA72.83
H-Bond Donors / Acceptors1 / 5
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.63
NP-likeness1.77

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassDaucane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Daucus carota as “Daucus Carota” in COCONUT

References (9)

  1. 10.1007/BF02329613
  2. 10.1007/S10600-012-0414-Y
  3. 10.1007/s10600-012-0414-y
  4. 10.1016/0031-9422(90)80105-p
  5. 10.1016/J.PHYTOCHEM.2005.05.010
  6. 10.1016/S0031-9422(00)81233-9
  7. 10.1016/S0031-9422(00)81522-8
  8. 10.1016/S0031-9422(98)00489-0
  9. 10.1021/NP50046A016

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.