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Apigenin-4'-glucoside

PubChem CID: 5491384

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Compound Synonyms Apigenin-4'-glucoside, 20486-34-4, Apigenin 4'-O-glucoside, Apigenin 4'-O-beta-D-glucopyranoside, 5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, Apigenin 4 inverted exclamation marka-O-, A-D-glucopyranoside, 4H-1-Benzopyran-4-one, 2-[4-(beta-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-, Apigenin-4'-O-glucoside, 4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-5,7-dihydroxy-, Compound NP-005064, 4'-O-beta-D-Glucosylapigenin, Apigenin 4'-beta-D-glucoside, Apigenin 4'-O-beta-glucoside, CHEMBL563492, MEGxp0_001381, SCHEMBL3674415, ACon1_001332, Apigenin 4'-beta-glucopyranoside, Apigenin 4'-O-beta-D-glucoside, DTXSID80174455, Flavone, 4',5,7-trihydroxy-, 4'-beta-D-glucopyranoside, CHEBI:176093, 4'-O-beta-D-Glucopyranosylapigenin, Apigenin 4'-O-beta-glucopyranoside, HY-N10669, AKOS027326555, Apigenin 4a?O-I(2)-D-glucopyranoside, NCGC00180619-01, DA-50635, CS-0634292, 4',5,7-Trihydroxyflavone 4'-beta-D-glucoside, G88913, BRD-K13671134-001-01-5, 5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one, NCGC00180619-02!5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles OC[C@H]O[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 31.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 675.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Prediction Hob 0.0
Class Flavonoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.1
Superclass Phenylpropanoids and polyketides
Subclass Flavonoid glycosides
Gsk 4 400 Rule False
Molecular Formula C21H20O10
Scaffold Graph Node Bond Level O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key ICLVCWSZHUZEFT-QNDFHXLGSA-N
Silicos It Class Soluble
Fcsp3 0.2857142857142857
Logs -4.002
Rotatable Bond Count 4.0
State Solid
Logd 0.839
Synonyms Apigenin 4'-beta-glucopyranoside, Apigenin 4'-O-beta-D-glucopyranoside, Apigenin 4'-O-beta-D-glucoside, Apigenin 4'-O-β-D-glucopyranoside, Apigenin 4'-O-β-D-glucoside, Apigenin 4'-β-glucopyranoside, Apigenin-4'-glucoside, 4',5,7-Trihydroxyflavone 4'-beta-D-glucoside, 4',5,7-Trihydroxyflavone 4'-β-D-glucoside, 4'-O-beta-D-Glucopyranosylapigenin, 4'-O-beta-D-Glucosylapigenin, 4'-O-Β-D-glucopyranosylapigenin, 4'-O-Β-D-glucosylapigenin, Apigenin 4'-beta-D-glucoside, Apigenin 4'-glucoside, Apigenin 4'-O-beta-glucopyranoside, Apigenin 4'-O-beta-glucoside, Apigenin 4'-O-β-glucopyranoside, Apigenin 4'-O-β-glucoside, Apigenin 4'-β-D-glucoside, 4'-glucoside of apigenin, apigenin-4'-glucoside, apigenin-4'-o-beta-d-glucoside, apigenin-4'-o-β-d-glucoside
Esol Class Soluble
Functional Groups CO, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Apigenin-4'-glucoside
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 432.106
Formal Charge 0.0
Monoisotopic Mass 432.106
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 432.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.6827976838709686
Inchi InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
Smiles C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Flavonoid O-glycosides
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Elaeagnoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aristolochia Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cardiospermum Halicacabum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Nigrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Coreopsis Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Crepis Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Crinum Defixum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Cuphea Carthagenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Cyanus Segetum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 13. Outgoing r'ship FOUND_IN to/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:ISBN:9788172361150
  • 15. Outgoing r'ship FOUND_IN to/from Dioscoreophyllum Cumminsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Dorstenia Lindeniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Equisetum Arvense (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 18. Outgoing r'ship FOUND_IN to/from Euphorbia Segetalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Garcinia Hombroniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Ixora Finlaysoniana (Plant) Rel Props:Reference:ISBN:9770972795006
  • 21. Outgoing r'ship FOUND_IN to/from Lawsonia Inermis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 22. Outgoing r'ship FOUND_IN to/from Machilus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Ozoroa Insignis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Parastrephia Lepidophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Penstemon Secundiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Phedimus Kamtschaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Phlogacanthus Thyrsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Piper Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Pouzolzia Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Ruta Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Selinum Carvifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Sidastrum Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Syncolostemon Parviflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Triglochin Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Urtica Triangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Zanthoxylum Monophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Zinnia Elegans (Plant) Rel Props:Reference:ISBN:9788185042138
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