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COCONUT Compound

Methylswertianin

CNP0177780.0 · C15H12O6 · View on COCONUT ↗

2D Structure

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Identifiers

NameMethylswertianin
IUPAC Name1,8-dihydroxy-2,6-dimethoxy-xanthen-9-one
COCONUT IDCNP0177780.0
CAS22172-17-4
InChIKeyPUECEVJMPDNNHT-UHFFFAOYSA-N
InChIInChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3
SMILESCOC1=CC(O)=C2C(=O)C3=C(O)C(OC)=CC=C3OC2=C1

Properties

Molecular FormulaC15H12O6
Molecular Weight288.25
Exact Mass288.06339
Log P (ALogP)2.37
TPSA89.13
H-Bond Donors / Acceptors2 / 6
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.70
NP-likeness1.29

Classification

NP PathwayPolyketides
NP SuperclassXanthones
NP ClassMethyl xanthones
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassBenzopyrans
Chemical Subclass1-benzopyrans

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT

References (28)

  1. 10.1002/HLCA.19760590517
  2. 10.1002/JPS.2600620614
  3. 10.1002/PTR.2506
  4. 10.1002/ptr.2506
  5. 10.1007/BF00638773
  6. 10.1007/BF02675902
  7. 10.1007/S00580-010-1023-4
  8. 10.1007/S10600-011-9803-X
  9. 10.1016/0031-9422(88)80481-3
  10. 10.1016/0031-9422(95)00483-N
  11. 10.1016/0305-1978(82)90006-0
  12. 10.1016/J.CCLET.2009.02.006
  13. 10.1016/J.PHYMED.2009.10.007
  14. 10.1016/S0031-9422(00)83457-3
  15. 10.1016/S0031-9422(00)85926-9
  16. 10.1016/S0031-9422(00)89890-8
  17. 10.1016/S0031-9422(02)00231-5
  18. 10.1021/NP50072A022
  19. 10.1055/S-2003-42784
  20. 10.1055/S-2006-959560
  21. 10.1076/PHBI.39.3.202.5930
  22. 10.1080/14786410802497398
  23. 10.1248/BPB.28.534
  24. 10.1248/CPB.32.2290
  25. 10.1248/YAKUSHI1947.89.3_410
  26. 10.1248/YAKUSHI1947.89.9_1276
  27. 10.3390/M181
  28. 10.4268/CJCMM20101216

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.