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COCONUT Compound

CNP0226604.49

CNP0226604.49 · C12H22O11 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0226604.49
InChIKeyGUBGYTABKSRVRQ-KEUNEUHJSA-N
InChIInChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9-,10-,11-,12-/m1/s1
SMILESOC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC12H22O11
Molecular Weight342.30
Exact Mass342.11621
Log P (ALogP)-5.40
TPSA189.53
H-Bond Donors / Acceptors8 / 11
Rotatable Bonds4
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.24
NP-likeness2.42

Classification

NP PathwayCarbohydrates
NP SuperclassSaccharides
NP ClassDisaccharides
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (18)

  1. 10.1002/ELPS.200500714
  2. 10.1002/LIPI.19840860106
  3. 10.1006/JFCA.1999.0868
  4. 10.1007/978-1-4614-0535-1_23
  5. 10.1007/978-3-7091-1084-3_4
  6. 10.1016/S0040-4039(00)85321-6
  7. 10.1021/JF00071A015
  8. 10.1021/JF00093A051
  9. 10.1021/JF60197A017
  10. 10.1021/NP50008A001
  11. 10.1021/NP50122A023
  12. 10.1055/S-0028-1099554
  13. 10.1080/10826079608006294
  14. 10.1093/JAOAC/67.4.764
  15. 10.1111/J.1365-2621.1981.TB03018.X
  16. 10.1111/J.1365-3040.1982.TB00924.X
  17. 10.1300/J044V06N02_02
  18. 10.1300/J044V06N02_08

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.