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COCONUT Compound

Eudesmin

CNP0163646.3 · C22H26O6 · View on COCONUT ↗

2D Structure

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Identifiers

NameEudesmin
IUPAC Name(3~{R},3~{a}~{S},6~{R},6~{a}~{S})-3,6-bis(3,4-dimethoxyphenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan
COCONUT IDCNP0163646.3
CAS526-06-7
InChIKeyPEUUVVGQIVMSAW-DJDZNOHASA-N
InChIInChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m1/s1
SMILESCOC1=CC=C([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3C2=CC=C(OC)C(OC)=C2)C=C1OC

Properties

Molecular FormulaC22H26O6
Molecular Weight386.44
Exact Mass386.17294
Log P (ALogP)3.80
TPSA55.38
H-Bond Donors / Acceptors0 / 6
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.75
NP-likeness0.65

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassLignans
NP ClassFurofuranoid lignans
Chemical SuperclassLignans, neolignans and related compounds
Chemical ClassFuranoid lignans
Chemical SubclassFuran lignans

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Tephrosia purpurea as “Tephrosia purpurea” in COCONUT

References (18)

  1. 10.1002/JCCS.199800116
  2. 10.1007/BF00599289
  3. 10.1007/S10600-012-0141-4
  4. 10.1016/0031-9422(95)00504-Z
  5. 10.1016/J.JEP.2011.09.039
  6. 10.1016/J.PHYTOCHEM.2005.08.019
  7. 10.1016/S0031-9422(00)80091-6
  8. 10.1016/S0031-9422(00)84591-4
  9. 10.1016/S0031-9422(00)94552-7
  10. 10.1016/S0031-9422(96)00708-X
  11. 10.1021/NP980203P
  12. 10.1021/acs.jnatprod.5b00328
  13. 10.1021/np980203p
  14. 10.1055/S-2006-951691
  15. 10.1055/S-2006-960214
  16. 10.1071/ch9630147
  17. 10.1080/10286020290028992
  18. 10.1590/S0103-50532001000400004

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.