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COCONUT Compound

CNP0304940.3

CNP0304940.3 · C10H10O4 · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0304940.3
InChIKeyKSEBMYQBYZTDHS-HYXAFXHYSA-N
InChIInChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3-
SMILESCOC1=CC(/C=C\C(=O)O)=CC=C1O

Properties

Molecular FormulaC10H10O4
Molecular Weight194.19
Exact Mass194.05791
Log P (ALogP)1.50
TPSA66.76
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.72
NP-likeness0.93

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Ocimum basilicum as “Ocimum basilicum” in COCONUT
Matricaria chamomilla as “Matricaria recutita” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Hyssopus officinalis as “Hyssopus officinalis” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (20)

  1. 10.1002/CHIN.200533256
  2. 10.1002/JCCS.199400032
  3. 10.1002/JCCS.199900110
  4. 10.1016/0031-9422(82)80142-8
  5. 10.1016/0031-9422(90)85281-J
  6. 10.1016/0031-9422(91)85033-V
  7. 10.1016/0031-9422(91)85302-G
  8. 10.1016/0031-9422(95)00790-3
  9. 10.1016/0378-8741(90)90043-S
  10. 10.1016/J.FITOTE.2006.09.019
  11. 10.1016/S0021-9673(02)00172-3
  12. 10.1016/S0031-9422(00)00239-9
  13. 10.1016/S0031-9422(00)81727-6
  14. 10.1016/S0031-9422(00)86463-8
  15. 10.1016/S0031-9422(00)90415-1
  16. 10.1016/S0963-9969(99)00095-2
  17. 10.1021/JF0006473
  18. 10.1021/JF991266W
  19. 10.1515/ZNC-1992-9-1022
  20. 10.1515/hf.2002.024

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.