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COCONUT Compound

CNP0235910.1

CNP0235910.1 · C11H12O4 · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0235910.1
CAS14737-89-4
InChIKeyHJBWJAPEBGSQPR-GQCTYLIASA-N
InChIInChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
SMILESCOC1=CC=C(/C=C/C(=O)O)C=C1OC

Properties

Molecular FormulaC11H12O4
Molecular Weight208.21
Exact Mass208.07356
Log P (ALogP)1.80
TPSA55.76
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.77
NP-likeness0.42

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

Bacopa monnieri as “Bacopa monnieri” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT

References (17)

  1. 10.1002/ELPS.201300646
  2. 10.1002/HLCA.200890141
  3. 10.1007/BF00381261
  4. 10.1007/S10600-007-0133-Y
  5. 10.1007/S11418-009-0362-4
  6. 10.1016/0031-9422(81)85100-X
  7. 10.1016/0031-9422(92)83738-K
  8. 10.1016/J.FITOTE.2005.08.020
  9. 10.1016/J.PHYTOCHEM.2007.08.021
  10. 10.1016/J.PLAPHY.2015.04.008
  11. 10.1016/S0031-9422(82)85037-1
  12. 10.1021/np010486c
  13. 10.1080/10286020.2011.586944
  14. 10.1104/PP.69.2.522
  15. 10.1248/CPB.46.362
  16. 10.1515/ZNC-1987-9-1004
  17. 10.3945/jn.109.113613

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.