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COCONUT Compound

20633-84-5

CNP0145608.1 · C27H30O15 · View on COCONUT ↗

2D Structure

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Identifiers

Name20633-84-5
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
COCONUT IDCNP0145608.1
CAS20633-84-5
InChIKeyMGYBYJXAXUBTQF-FOBVWLSUSA-N
InChIInChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC27H30O15
Molecular Weight594.52
Exact Mass594.15847
Log P (ALogP)-1.39
TPSA249.20
H-Bond Donors / Acceptors9 / 15
Rotatable Bonds6
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.15
NP-likeness1.87

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavonoid glycosides

Reported in GR-MAPs Plants

Mentha piperita as “Mentha piperita piperita” in COCONUT

References (27)

  1. 10.1007/BF00575193
  2. 10.1007/BF00579785
  3. 10.1007/BF01923470
  4. 10.1007/S10600-005-0085-Z
  5. 10.1007/S10600-006-0266-4
  6. 10.1007/S11418-010-0501-Y
  7. 10.1007/bf01088381
  8. 10.1007/s10600-005-0049-3
  9. 10.1007/s10600-014-0840-0
  10. 10.1016/0031-9422(83)83031-3
  11. 10.1016/0305-1978(92)90085-r
  12. 10.1016/J.FCT.2010.11.012
  13. 10.1016/J.FOODCHEM.2005.01.013
  14. 10.1016/S0031-9422(00)00355-1
  15. 10.1016/S0031-9422(00)85533-8
  16. 10.1016/S0031-9422(00)98008-7
  17. 10.1016/S0031-9422(98)00048-X
  18. 10.1016/S0031-9422(98)00536-6
  19. 10.1016/S0031-9422(99)00584-1
  20. 10.1016/S0308-8146(00)00302-2
  21. 10.1021/JF00039A015
  22. 10.1021/JF040214Q
  23. 10.1021/JF048484W
  24. 10.1055/s-2007-987114
  25. 10.1248/CPB.32.295
  26. 10.1248/CPB.34.82
  27. 10.1248/CPB.53.1416

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.