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COCONUT Compound

levodopa

CNP0290328.1 · C9H11NO4 · View on COCONUT ↗

2D Structure

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Identifiers

Namelevodopa
IUPAC Name(2~{S})-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
COCONUT IDCNP0290328.1
CAS59-92-7, 122769-74-8, 65170-01-6
InChIKeyWTDRDQBEARUVNC-LURJTMIESA-N
InChIInChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
SMILESN[C@@H](CC1=CC=C(O)C(O)=C1)C(=O)O

Properties

Molecular FormulaC9H11NO4
Molecular Weight197.19
Exact Mass197.06881
Log P (ALogP)0.05
TPSA103.78
H-Bond Donors / Acceptors4 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness1.19

Classification

NP PathwayAlkaloids
NP SuperclassTyrosine alkaloids
NP ClassAminoacids
Chemical SuperclassOrganic acids and derivatives
Chemical ClassCarboxylic acids and derivatives
Chemical SubclassAmino acids, peptides, and analogues

Reported in GR-MAPs Plants

Mucuna pruriens as “Mucuna pruriens; Mucuna pruriens var. utilis” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (34)

  1. 10.1002/(SICI)1099-1573(199709)11:6<419::AID-PTR120>3.0.CO;2-Q
  2. 10.1002/CHIN.200511199
  3. 10.1002/ELPS.201300646
  4. 10.1002/PCA.2800030604
  5. 10.1002/cbic.201402070
  6. 10.1002/food.19880321030
  7. 10.1002/rcm.3526
  8. 10.1007/BF00041657
  9. 10.1007/BF00381261
  10. 10.1007/BF01871128
  11. 10.1007/BF02319010
  12. 10.1007/PL00008990
  13. 10.1007/bf00597527
  14. 10.1016/0009-8981(88)90290-2
  15. 10.1016/0031-9422(96)00171-9
  16. 10.1016/0308-8146(92)90235-T
  17. 10.1016/J.PHYTOCHEM.2004.08.045
  18. 10.1016/J.PLAPHY.2015.04.008
  19. 10.1016/S0176-1617(84)80101-7
  20. 10.1021/JF9909860
  21. 10.1021/JM00287A030
  22. 10.1021/NP50036A025
  23. 10.1021/NP50075A009
  24. 10.1038/NBT.2488
  25. 10.1038/nbt.2488
  26. 10.1076/PHBI.39.4.312.5905
  27. 10.1104/PP.69.2.522
  28. 10.1111/J.1365-313X.2004.02187.X
  29. 10.1201/9781420048629-7
  30. 10.1271/BBB1961.55.617
  31. 10.1371/journal.pone.0073076
  32. 10.1515/BCHM2.1966.344.1-3.267
  33. 10.3109/10408447709082600
  34. 10.7164/antibiotics.45.1773

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.