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COCONUT Compound

Esculetin

CNP0386988.0 · C9H6O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameEsculetin
IUPAC Name6,7-dihydroxychromen-2-one
COCONUT IDCNP0386988.0
CAS305-01-1, 91753-33-2
InChIKeyILEDWLMCKZNDJK-UHFFFAOYSA-N
InChIInChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
SMILESO=C1C=CC2=CC(O)=C(O)C=C2O1

Properties

Molecular FormulaC9H6O4
Molecular Weight178.14
Exact Mass178.02661
Log P (ALogP)1.20
TPSA70.67
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.47
NP-likeness1.03

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassSimple coumarins
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassCoumarins and derivatives
Chemical SubclassHydroxycoumarins

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Withania somnifera as “Withania somnifera” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Chlorophytum brovillianum as “Chlorophytum borivilianum” in COCONUT
Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (167)

  1. 10.1002/1099-1573(200011)14:7<561::AID-PTR651>3.0.CO;2-H
  2. 10.1002/1521-4184(200208)335:6<267::AID-ARDP267>3.0.CO;2-E
  3. 10.1002/9780470744307.gat218
  4. 10.1002/CBDV.200690093
  5. 10.1002/CHIN.200322269
  6. 10.1002/CHIN.200342212
  7. 10.1002/HLCA.200800420
  8. 10.1002/J.1537-2197.1979.TB06321.X
  9. 10.1002/JCCS.199100050
  10. 10.1002/JCCS.200000048
  11. 10.1002/JSSC.200500003
  12. 10.1002/MRC.2795
  13. 10.1002/PCA.2800040207
  14. 10.1002/PRAC.18630900163
  15. 10.1002/PTR.3690
  16. 10.1002/ptr.3690
  17. 10.1006/ANBO.2000.1285
  18. 10.1006/PHRS.1993.1052
  19. 10.1007/978-3-7091-1084-3_4
  20. 10.1007/BF00563357
  21. 10.1007/BF00564344
  22. 10.1007/BF00564480
  23. 10.1007/BF00564819
  24. 10.1007/BF00567044
  25. 10.1007/BF00567817
  26. 10.1007/BF00568230
  27. 10.1007/BF00574599
  28. 10.1007/BF00575186
  29. 10.1007/BF00575722
  30. 10.1007/BF00579494
  31. 10.1007/BF00579658
  32. 10.1007/BF00579781
  33. 10.1007/BF00579785
  34. 10.1007/BF00579835
  35. 10.1007/BF00579837
  36. 10.1007/BF00581612
  37. 10.1007/BF00595084
  38. 10.1007/BF00597667
  39. 10.1007/BF00598091
  40. 10.1007/BF00598365

Showing 40 of 167. 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.