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COCONUT Compound

emodin

CNP0191322.0 · C15H10O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameemodin
IUPAC Name1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione
COCONUT IDCNP0191322.0
CAS518-82-1, Emodin - CAS 518-82-1
InChIKeyRHMXXJGYXNZAPX-UHFFFAOYSA-N
InChIInChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
SMILESCC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=C1

Properties

Molecular FormulaC15H10O5
Molecular Weight270.24
Exact Mass270.05282
Log P (ALogP)1.89
TPSA94.83
H-Bond Donors / Acceptors3 / 5
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness1.19

Classification

NP PathwayPolyketides
NP SuperclassPolycyclic aromatic polyketides
NP ClassAnthraquinones and anthrones
Chemical SuperclassBenzenoids
Chemical ClassAnthracenes
Chemical SubclassAnthraquinones

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT

References (245)

  1. 10.1002/(SICI)1099-0801(199807/08)12:4<193::AID-BMC729>3.0.CO;2-7
  2. 10.1002/(SICI)1099-1565(199903/04)10:2<69::AID-PCA447>3.0.CO;2-4
  3. 10.1002/(SICI)1099-1573(199808)12:5<324::AID-PTR300>3.0.CO;2-2
  4. 10.1002/9780470744307.gat218
  5. 10.1002/ARDP.19002380606
  6. 10.1002/ARDP.19112490306
  7. 10.1002/CBDV.200890226
  8. 10.1002/CHIN.200451186
  9. 10.1002/DDR.430360106
  10. 10.1002/HLCA.200900460
  11. 10.1002/HLCA.201100255
  12. 10.1002/JCCS.198200036
  13. 10.1002/JCCS.200100154
  14. 10.1002/JPS.2600580211
  15. 10.1002/JPS.2600580732
  16. 10.1002/PTR.2650020109
  17. 10.1002/biuz.19840140514
  18. 10.1002/food.19880321030
  19. 10.1007/BF00574350
  20. 10.1007/BF00596663
  21. 10.1007/BF00638766
  22. 10.1007/BF01926640
  23. 10.1007/BF02319565
  24. 10.1007/BF02751107
  25. 10.1007/BF02976414
  26. 10.1007/BF02976693
  27. 10.1007/BF02979126
  28. 10.1007/S10600-011-9810-Y
  29. 10.1007/S11064-009-9946-3
  30. 10.1007/S12272-001-1218-1
  31. 10.1007/S13197-014-1289-7
  32. 10.1016/0003-2670(95)00034-W
  33. 10.1016/0021-9673(93)80482-N
  34. 10.1016/0021-9673(96)00141-0
  35. 10.1016/0027-5107(84)90065-4
  36. 10.1016/0027-5107(92)90157-W
  37. 10.1016/0031-9422(73)80418-2
  38. 10.1016/0031-9422(73)80584-9
  39. 10.1016/0031-9422(79)80051-5
  40. 10.1016/0031-9422(80)83103-7

Showing 40 of 245. 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.