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COCONUT Compound

CNP0610468.0

CNP0610468.0 · C19H24O6 · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0610468.0
InChIKeyGQSZMLLNTSJMBP-UHFFFAOYSA-N
InChIInChI=1S/C19H24O6/c1-9-7-18-8-19(9,25)6-5-11(18)10-3-4-12(20)17(2,16(23)24)13(10)14(18)15(21)22/h3,11-14,20,25H,1,4-8H2,2H3,(H,21,22)(H,23,24)
SMILESC=C1CC23CC1(O)CCC2C1=CCC(O)C(C)(C(=O)O)C1C3C(=O)O

Properties

Molecular FormulaC19H24O6
Molecular Weight348.40
Exact Mass348.15729
Log P (ALogP)1.58
TPSA115.06
H-Bond Donors / Acceptors4 / 4
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness2.80

Classification

NP PathwayTerpenoids
NP SuperclassDiterpenoids
NP ClassGibberellins
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT

References (2)

  1. 10.1016/0031-9422(95)00489-T
  2. 10.1080/00021369.1979.10863711

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.