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COCONUT Compound

Gallic acid

CNP0133244.0 · C7H6O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameGallic acid
IUPAC Name3,4,5-trihydroxybenzoic acid
COCONUT IDCNP0133244.0
CAS149-91-7, 65271-60-5, 137657-43-3
InChIKeyLNTHITQWFMADLM-UHFFFAOYSA-N
InChIInChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
SMILESO=C(O)C1=CC(O)=C(O)C(O)=C1

Properties

Molecular FormulaC7H6O5
Molecular Weight170.12
Exact Mass170.02152
Log P (ALogP)0.50
TPSA97.99
H-Bond Donors / Acceptors4 / 4
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness0.98

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassGallotannins
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoic acids and derivatives

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Centella asiatica as “Centella asiatica” in COCONUT
Lagerstroemia speciosa as “Lagerstroemia speciosa” in COCONUT
Tagetes erecta as “Tagetes erecta” in COCONUT
Terminalia arjuna as “Terminalia arjuna” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” 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
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Hyssopus officinalis as “Hyssopus officinalis” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Terminalia chebula as “Terminalia Chebula” in COCONUT
Terminalia bellirica as “Terminalia Bellirica” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Emblica officinalis as “Emblica officinalis; Phyllanthus Emblica” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (678)

  1. 10.1002/(SICI)1096-9888(199706)32:6<645::AID-JMS518>3.0.CO;2-P
  2. 10.1002/(SICI)1099-1565(200001/02)11:1<52::AID-PCA482>3.0.CO;2-D
  3. 10.1002/(SICI)1099-1573(199605)10:3<260::AID-PTR811>3.0.CO;2-B
  4. 10.1002/(SICI)1099-1573(199702)11:1<22::AID-PTR951>3.0.CO;2-3
  5. 10.1002/(SICI)1099-1573(199805)12:3<159::AID-PTR209>3.0.CO;2-C
  6. 10.1002/(SICI)1099-1573(199811)12:7<488::AID-PTR344>3.0.CO;2-0
  7. 10.1002/1099-1573(200008)14:5<371::AID-PTR625>3.0.CO;2-F
  8. 10.1002/1521-4184(20008)333:8<275::AID-ARDP275>3.0.CO;2-4
  9. 10.1002/9780470114735.HAWLEY07659
  10. 10.1002/9780470744307.gat218
  11. 10.1002/CBDV.200800139
  12. 10.1002/CBDV.201100021
  13. 10.1002/CBDV.201100219
  14. 10.1002/CHIN.199746233
  15. 10.1002/CHIN.200307143
  16. 10.1002/CHIN.200447209
  17. 10.1002/CJOC.201190024
  18. 10.1002/HLCA.19470300226
  19. 10.1002/HLCA.200490070
  20. 10.1002/HLCA.200590178
  21. 10.1002/HLCA.200800420
  22. 10.1002/HLCA.200890084
  23. 10.1002/HLCA.200890222
  24. 10.1002/HLCA.200890234
  25. 10.1002/HLCA.201000067
  26. 10.1002/HLCA.201000250
  27. 10.1002/HLCA.201100267
  28. 10.1002/JCCS.199500128
  29. 10.1002/JCCS.199500136
  30. 10.1002/JCCS.199700025
  31. 10.1002/JCCS.199900085
  32. 10.1002/JCCS.200000030
  33. 10.1002/JCCS.200500117
  34. 10.1002/JCCS.200700228
  35. 10.1002/JCCS.200900093
  36. 10.1002/JMS.395
  37. 10.1002/JPS.2600551210
  38. 10.1002/JSFA.2740330512
  39. 10.1002/JSFA.6627
  40. 10.1002/JSSC.200390053

Showing 40 of 678. 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.