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COCONUT Compound

CNP0255341.1

CNP0255341.1 · C9H8O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0255341.1
CAS501-98-4
InChIKeyNGSWKAQJJWESNS-ZZXKWVIFSA-N
InChIInChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
SMILESO=C(O)/C=C/C1=CC=C(O)C=C1

Properties

Molecular FormulaC9H8O3
Molecular Weight164.16
Exact Mass164.04734
Log P (ALogP)1.49
TPSA57.53
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.65
NP-likeness0.84

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

Centella asiatica as “Centella asiatica” in COCONUT
Lagerstroemia speciosa as “Lagerstroemia speciosa” in COCONUT
Papaver somniferum as “Papaver somniferum” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha Piperita” in COCONUT
Daucus carota as “Daucus carota” 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
Valeriana jatamansi as “Valeriana jatamansi” in COCONUT
Cinnamomum verum as “Cinnamomum verum” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Cestrum nocturnum as “Cestrum nocturnum” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (569)

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  2. 10.1002/(SICI)1099-1565(199603)7:2<97::AID-PCA286>3.0.CO;2-M
  3. 10.1002/(SICI)1099-1565(199901/02)10:1<6::AID-PCA431>3.0.CO;2-0
  4. 10.1002/(SICI)1099-1565(199909/10)10:5<268::AID-PCA467>3.0.CO;2-Z
  5. 10.1002/(SICI)1099-1573(1998)12:1+<S138::AID-PTR276>3.0.CO;2-5
  6. 10.1002/(SICI)1099-1573(1998)12:1+<S164::AID-PTR285>3.0.CO;2-G
  7. 10.1002/(SICI)1099-1573(199908/09)13:5<371::AID-PTR453>3.0.CO;2-L
  8. 10.1002/1099-1565(200011/12)11:6<375::AID-PCA539>3.0.CO;2-0
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  10. 10.1002/ARDP.18962340813
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  15. 10.1002/CBDV.201100219
  16. 10.1002/CBER.19681010627
  17. 10.1002/CHEM.200701328
  18. 10.1002/CHIN.199746233
  19. 10.1002/CHIN.200342212
  20. 10.1002/CHIN.200431147
  21. 10.1002/CHIN.200434239
  22. 10.1002/CHIN.200517210
  23. 10.1002/CHIN.200533256
  24. 10.1002/CHIN.200612217
  25. 10.1002/HLCA.194502801103
  26. 10.1002/HLCA.200690014
  27. 10.1002/HLCA.200890142
  28. 10.1002/HLCA.200900270
  29. 10.1002/JCCS.199100050
  30. 10.1002/JCCS.199800035
  31. 10.1002/JCCS.199900010
  32. 10.1002/JCCS.200000029
  33. 10.1002/JCCS.200200019
  34. 10.1002/JCCS.200200041
  35. 10.1002/JCCS.200300022
  36. 10.1002/JCCS.200400067
  37. 10.1002/JMS.395
  38. 10.1002/JPS.2600580211
  39. 10.1002/JSFA.2384
  40. 10.1002/JSFA.2740420206

Showing 40 of 569. See all references on COCONUT.

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.