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COCONUT Compound

Atranorin

CNP0305902.0 · C19H18O8 · View on COCONUT ↗

2D Structure

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Identifiers

NameAtranorin
IUPAC Name(3-hydroxy-4-methoxycarbonyl-2,5-dimethyl-phenyl) 3-formyl-2,4-dihydroxy-6-methyl-benzoate
COCONUT IDCNP0305902.0
CAS479-20-9
InChIKeyYLOYKYXNDHOHHT-UHFFFAOYSA-N
InChIInChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
SMILESCOC(=O)C1=C(C)C=C(OC(=O)C2=C(C)C=C(O)C(C=O)=C2O)C(C)=C1O

Properties

Molecular FormulaC19H18O8
Molecular Weight374.35
Exact Mass374.10017
Log P (ALogP)2.55
TPSA130.36
H-Bond Donors / Acceptors3 / 8
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.42
NP-likeness0.90

Classification

NP PathwayPolyketides
NP SuperclassAromatic polyketides
NP ClassDepsides
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassDepsides and depsidones
Chemical SubclassDepsides and depsidones

Reported in GR-MAPs Plants

Tinospora cordifolia as “Tinospora cordifolia” in COCONUT

References (106)

  1. 10.1002/(SICI)1099-1565(199909/10)10:5<279::AID-PCA464>3.0.CO;2-3
  2. 10.1002/CHIN.199517179
  3. 10.1002/CHIN.200315210
  4. 10.1006/LICH.1995.0006
  5. 10.1006/LICH.1995.0038
  6. 10.1007/978-1-4020-6955-0_40
  7. 10.1007/BF00269744
  8. 10.1007/BF00579516
  9. 10.1007/BF00579953
  10. 10.1007/BF01178055
  11. 10.1016/0031-9422(74)85046-6
  12. 10.1016/0031-9422(90)85147-8
  13. 10.1016/0031-9422(91)83761-9
  14. 10.1016/0168-9452(91)90175-8
  15. 10.1016/0305-1978(79)90003-6
  16. 10.1016/0305-1978(86)90023-2
  17. 10.1016/0378-8741(92)90038-S
  18. 10.1016/J.BMCL.2009.03.108
  19. 10.1016/J.FITOTE.2011.10.014
  20. 10.1016/J.PHYMED.2009.07.018
  21. 10.1016/S0031-9422(00)80283-6
  22. 10.1016/S0031-9422(00)80821-3
  23. 10.1016/S0031-9422(00)83553-0
  24. 10.1016/S0031-9422(00)84857-8
  25. 10.1016/S0031-9422(00)85361-3
  26. 10.1016/S0031-9422(97)80030-1
  27. 10.1016/S0031-9422(99)00491-4
  28. 10.1016/S0176-1617(84)80038-3
  29. 10.1016/S0305-1978(98)00120-3
  30. 10.1016/S0367-326X(00)00339-7
  31. 10.1016/S0367-326X(01)00287-8
  32. 10.1016/S0944-7113(96)80049-3
  33. 10.1017/S0024282995000089
  34. 10.1017/S002428299500051X
  35. 10.1021/JF1049613
  36. 10.1021/NP060561P
  37. 10.1021/NP060561P.S001
  38. 10.1021/NP070145K
  39. 10.1021/NP50048A049
  40. 10.1021/NP50061A029

Showing 40 of 106. 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.