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COCONUT Compound

biochanin A

CNP0314566.0 · C16H12O5 · View on COCONUT ↗

2D Structure

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Identifiers

Namebiochanin A
IUPAC Name5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
COCONUT IDCNP0314566.0
CAS491-80-5
InChIKeyWUADCCWRTIWANL-UHFFFAOYSA-N
InChIInChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
SMILESCOC1=CC=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C=C1

Properties

Molecular FormulaC16H12O5
Molecular Weight284.27
Exact Mass284.06847
Log P (ALogP)2.88
TPSA79.90
H-Bond Donors / Acceptors2 / 5
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.76
NP-likeness1.12

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassIsoflavonoids
NP ClassIsoflavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassIsoflavonoids
Chemical SubclassIsoflav-2-enes

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Matricaria chamomilla as “Chamomilla recutita” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT

References (137)

  1. 10.1002/(SICI)1099-1565(199707)8:4<176::AID-PCA351>3.0.CO;2-K
  2. 10.1002/(SICI)1099-1573(199903)13:2<163::AID-PTR405>3.0.CO;2-
  3. 10.1002/9780470744307.gat218
  4. 10.1002/BIOT.201700020
  5. 10.1002/CHIN.200052210
  6. 10.1002/CHIN.200432208
  7. 10.1002/JPS.2600640504
  8. 10.1002/JSSC.200500003
  9. 10.1002/MRC.2138
  10. 10.1007/BF00564927
  11. 10.1007/BF00565710
  12. 10.1007/BF00579982
  13. 10.1007/BF00595030
  14. 10.1007/BF00599277
  15. 10.1007/BF00629810
  16. 10.1007/BF00629811
  17. 10.1007/BF00630553
  18. 10.1007/BF02249145
  19. 10.1007/BF02282376
  20. 10.1007/BF02969267
  21. 10.1007/S10600-019-02831-3
  22. 10.1007/S11240-014-0506-4
  23. 10.1007/S11418-010-0407-8
  24. 10.1016/0021-9673(83)80060-0
  25. 10.1016/0031-9422(74)85043-0
  26. 10.1016/0031-9422(79)80020-5
  27. 10.1016/0031-9422(81)85097-2
  28. 10.1016/0031-9422(83)80186-1
  29. 10.1016/0031-9422(88)80628-9
  30. 10.1016/0031-9422(91)84117-B
  31. 10.1016/0160-9327(76)90004-1
  32. 10.1016/0304-3835(91)90044-I
  33. 10.1016/0305-1978(81)90030-2
  34. 10.1016/J.BMC.2007.10.004
  35. 10.1016/J.BMC.2008.04.016
  36. 10.1016/J.BMCL.2011.12.036
  37. 10.1016/J.BMCL.2015.07.017
  38. 10.1016/J.FITOTE.2006.01.004
  39. 10.1016/J.FITOTE.2009.05.005
  40. 10.1016/J.FITOTE.2009.06.002

Showing 40 of 137. 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.