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COCONUT Compound

Taxifolin 7-glucoside

CNP0283053.1 · C21H22O12 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameTaxifolin 7-glucoside
IUPAC Name(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
COCONUT IDCNP0283053.1
CAS14292-40-1
InChIKeyBJAHHJOBSKZTFE-JUIPTLLLSA-N
InChIInChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1
SMILESO=C1C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O[C@H](C2=CC=C(O)C(O)=C2)[C@H]1O

Properties

Molecular FormulaC21H22O12
Molecular Weight466.40
Exact Mass466.11113
Log P (ALogP)-1.34
TPSA206.60
H-Bond Donors / Acceptors8 / 12
Rotatable Bonds4
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.25
NP-likeness2.40

Classification

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

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (11)

  1. 10.1016/0031-9422(92)80317-8
  2. 10.1016/0031-9422(96)00122-7
  3. 10.1016/S0031-9422(00)00192-8
  4. 10.1016/S0031-9422(00)81304-7
  5. 10.1016/S0031-9422(00)84968-7
  6. 10.1016/S0031-9422(00)94802-7
  7. 10.1016/S0031-9422(01)00403-4
  8. 10.1021/ACS.JNATPROD.9B01120
  9. 10.1021/JF048404O
  10. 10.1021/acs.jnatprod.9b01120
  11. 10.1177/095632029700800108

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.