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COCONUT Compound

Apigenin-7-O-glucoside

CNP0103424.6 · C21H20O10 · View on COCONUT ↗

2D Structure

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Identifiers

NameApigenin-7-O-glucoside
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-7-[(3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
COCONUT IDCNP0103424.6
InChIKeyKMOUJOKENFFTPU-MKJMBMEGSA-N
InChIInChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21?/m1/s1
SMILESO=C1C=C(C2=CC=C(O)C=C2)OC2=CC(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12

Properties

Molecular FormulaC21H20O10
Molecular Weight432.38
Exact Mass432.10565
Log P (ALogP)0.05
TPSA170.05
H-Bond Donors / Acceptors6 / 10
Rotatable Bonds4
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.33
NP-likeness1.93

Classification

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

Reported in GR-MAPs Plants

Mentha Arvensis as “Mentha arvensis” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT

References (5)

  1. 10.1016/0305-1978(90)90119-Z
  2. 10.1016/J.BSE.2011.12.023
  3. 10.1016/J.FITOTE.2011.11.005
  4. 10.1016/j.bse.2011.12.023
  5. 10.1016/j.phytol.2013.06.009

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.