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Apiin

PubChem CID: 5280746

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Compound Synonyms apiin, 26544-34-3, Apigenin-7-apioglucoside, Apioside, UNII-6QU3EZE37U, 6QU3EZE37U, CHEBI:15932, EINECS 247-780-0, 4H-1-Benzopyran-4-one, 7-[(2-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-, 7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone, 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside], 7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside, 7-(((2S,3R,4S,5S,6R)-3-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 5,7,4'-trihydroxyflavone 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside], 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside, 7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one, apigenin 7-O-(beta-D-apiosyl-(1->2)-beta-D-glucoside), 5,7,4'-trihydroxyflavone 7-O-(beta-D-apiosyl-(1->2)-beta-D-glucoside), Apiin (Standard), 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-beta-D-glucopyranoside, 7-((2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one, Spectrum_000204, SpecPlus_000939, Apiin (11), Spectrum2_001800, Spectrum3_001787, Spectrum4_001817, Spectrum5_000553, APIIN [MI], BSPBio_003313, KBioGR_002458, KBioSS_000684, SPECTRUM350025, 7-O-(beta-D-apiofuranosyl-(1-2)-beta-D-glucosyl)-apigenin, MLS000575008, DivK1c_007035, SCHEMBL316910, SPBio_001759, CHEMBL1535342, HY-N0577R, KBio1_001979, KBio2_000684, KBio2_003252, KBio2_005820, KBio3_002815, DTXSID90949393, 7-O-(beta-D-apiofuranosyl-(1-2)-beta-D-glucosyl)-5,7,4'-trihydroxyflavone, BDBM153268, HMS2209P05, HY-N0577, CCG-39950, AKOS030632988, OA08108, SDCCGMLS-0066949.P001, NCGC00178147-01, NCGC00178147-02, AS-74876, SMR000156232, CS-0009113, NS00050512, C04858, SR-01000712126, Q2858300, SR-01000712126-2, BRD-K52379519-001-02-0, 247-780-0, 7-((2-O-.BETA.-D-APIOFURANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-5- HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRANONE, 7-((2-O-D-APIO-.BETA.-D-FURANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)- 5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, 7-((2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, Apigenin-7-(2-O-apiosylglucoside), 7-[2-O-(Apio-b-D-furanosy)l-b-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran- 4-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 225.0
Hydrogen Bond Donor Count 8.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCC3)CCC12
Np Classifier Class Flavones
Deep Smiles OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@][C@H]5O))O)CO
Heavy Atom Count 40.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCO3)CCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 923.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id Q03164, P00811, Q9UIF8, O75496, Q9Y6L6, Q9NPD5, Q9NR56, Q9NZQ7
Iupac Name 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.4
Gsk 4 400 Rule False
Molecular Formula C26H28O14
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCO3)ccc12
Prediction Swissadme 0.0
Inchi Key NTDLXWMIWOECHG-YRCFQSNFSA-N
Silicos It Class Soluble
Fcsp3 0.4230769230769231
Logs -4.013
Rotatable Bond Count 7.0
Logd -0.091
Synonyms apioside, apioside(flavvone disdesmoside, apioside(flavvone disdesmoside)
Esol Class Soluble
Functional Groups CO, CO[C@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Apiin
Prediction Hob Swissadme 0.0
Exact Mass 564.148
Formal Charge 0.0
Monoisotopic Mass 564.148
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 564.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.4493752000000013
Inchi InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
Smiles C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Atroxima Liberica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Bergenia Crassifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Castanopsis Eyrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Christisonia Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Convallaria Majalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Crotalaria Orixensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Eucalyptus Decorticans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Euryops Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8069956
  • 11. Outgoing r'ship FOUND_IN to/from Holarrhena Febrifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Hypericum Carinatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Impatiens Siculifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Laetia Corymbulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Lawsonia Inermis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Licaria Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Linum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Litsea Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Palafoxia Texana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Polygonum Mite (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Pseudocinchona Pachyceras (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Rabdosia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Rabdosia Loxothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Scutellaria Sieberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Smilax Bracteata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Solanum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Trichomanes Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Tynanthus Panurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Vepris Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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