|
Menu

COCONUT Compound

dopamine

CNP0254743.0 · C8H11NO2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namedopamine
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol
COCONUT IDCNP0254743.0
CAS51-61-6, 50444-17-2, 62-31-7 (HYDROCHLORIDE), 86389-83-5
InChIKeyVYFYYTLLBUKUHU-UHFFFAOYSA-N
InChIInChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
SMILESNCCC1=CC=C(O)C(O)=C1

Properties

Molecular FormulaC8H11NO2
Molecular Weight153.18
Exact Mass153.07898
Log P (ALogP)0.60
TPSA66.48
H-Bond Donors / Acceptors3 / 3
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness1.15

Classification

NP PathwayAlkaloids
NP SuperclassTyrosine alkaloids
NP ClassPhenylethylamines
Chemical SuperclassBenzenoids
Chemical ClassPhenols
Chemical Subclass1-hydroxy-2-unsubstituted benzenoids

Reported in GR-MAPs Plants

Mucuna pruriens as “Mucuna pruriens” in COCONUT
Papaver somniferum as “Papaver somniferum” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Tinospora cordifolia as “Tinospora cordifolia” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum L.” in COCONUT

References (59)

  1. 10.1002/EJOC.201100423
  2. 10.1002/ELPS.201300646
  3. 10.1002/JPS.3030330804
  4. 10.1002/PCA.2800030604
  5. 10.1002/rcm.3526
  6. 10.1007/BF00381261
  7. 10.1007/BF02319010
  8. 10.1007/S11306-016-1051-4
  9. 10.1007/S12272-009-1111-7
  10. 10.1007/s00726-006-0409-8
  11. 10.1016/0003-9861(83)90558-1
  12. 10.1016/0031-9422(80)85057-6
  13. 10.1016/0031-9422(80)87057-9
  14. 10.1016/0031-9422(89)80100-1
  15. 10.1016/J.CHROMA.2015.08.015
  16. 10.1016/J.JPBA.2011.07.028
  17. 10.1016/J.PHYTOCHEM.2003.12.010
  18. 10.1016/J.PHYTOCHEM.2004.03.017
  19. 10.1016/J.PLAPHY.2015.04.008
  20. 10.1016/S0021-9673(01)95373-7
  21. 10.1016/S0031-9422(00)00383-6
  22. 10.1016/S0031-9422(00)88471-X
  23. 10.1016/S0031-9422(01)00232-1
  24. 10.1016/S0031-9422(02)00057-2
  25. 10.1016/S0031-9422(97)00240-9
  26. 10.1016/S0031-9422(97)01022-4
  27. 10.1016/S0031-9422(98)00745-6
  28. 10.1016/S0031-9422(99)00191-0
  29. 10.1016/S0031-9422(99)00230-7
  30. 10.1016/S0176-1617(84)80101-7
  31. 10.1021/ACS.JNATPROD.7B00762.S001
  32. 10.1021/JF9909860
  33. 10.1021/JO01082A623
  34. 10.1021/NP200700F
  35. 10.1021/NP50020A022
  36. 10.1021/NP50034A019
  37. 10.1021/ac0499470
  38. 10.1021/ac1006552
  39. 10.1021/acs.jnatprod.7b00762
  40. 10.1021/acs.jnatprod.7b00762.s001

Showing 40 of 59. 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.