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COCONUT Compound

DTXSID901241666

CNP0132404.1 · C23H22O11 · View on COCONUT ↗

2D Structure

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Identifiers

NameDTXSID901241666
IUPAC Name[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methyl acetate
COCONUT IDCNP0132404.1
CAS72741-92-5
InChIKeyLYFXRHUNCZZUTQ-DODNOZFWSA-N
InChIInChI=1S/C23H22O11/c1-10(24)31-9-18-20(28)21(29)22(30)23(34-18)32-13-6-14(26)19-15(27)8-16(33-17(19)7-13)11-2-4-12(25)5-3-11/h2-8,18,20-23,25-26,28-30H,9H2,1H3/t18-,20-,21+,22-,23-/m1/s1
SMILESCC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

Properties

Molecular FormulaC23H22O11
Molecular Weight474.42
Exact Mass474.11621
Log P (ALogP)0.62
TPSA176.12
H-Bond Donors / Acceptors5 / 11
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.33
NP-likeness1.90

Classification

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

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Chamomilla recutita (L.) Rauschert; Matricaria chamomilla” in COCONUT

References (7)

  1. 10.1007/BF02490607
  2. 10.1007/S12272-010-0610-X
  3. 10.1016/J.PHYTOCHEM.2013.07.003
  4. 10.1016/S0031-9422(82)85085-1
  5. 10.1016/j.phytochem.2013.07.003
  6. 10.1055/S-0028-1097311
  7. 10.1080/14786410701824007

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.