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2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

PubChem CID: 6426860

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Compound Synonyms MLS000876959, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, SMR000440666, Compound NP-000286, MEGxp0_000099, CHEMBL1302308, SCHEMBL14076164, ACon1_000742, BDBM60724, cid_6426860, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-.beta.-D-glucopyranosyl-5,7-dihydroxy-, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-, CHEBI:139455, ODBRNZZJSYPIDI-UHFFFAOYSA-N, HMS2270L22, HMS3345G01, AKOS040740172, NCGC00169402-01, DB-050949, NP-000286(7), SR-01000758969, 3',4',5,7-tetrahydroxy-6-c-glucopyranosylflavone, SR-01000758969-3, BRD-A41386682-001-01-4, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)chromone, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one, 2-[3,4-bis(oxidanyl)phenyl]-6-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
Topological Polar Surface Area 197.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 32.0
Description Isolated from melon leaves (Cucumis melo). Isoorientin 2''-[3,4-dihydroxycinnamoyl-(->?)-glucoside] is found in fruits.
Isotope Atom Count 0.0
Molecular Complexity 729.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Prediction Hob 0.0
Class Flavonoids
Xlogp -0.2
Superclass Phenylpropanoids and polyketides
Subclass Flavonoid glycosides
Molecular Formula C21H20O11
Prediction Swissadme 0.0
Inchi Key ODBRNZZJSYPIDI-UHFFFAOYSA-N
Fcsp3 0.2857142857142857
Rotatable Bond Count 3.0
Synonyms Isoorientin 2''-[3,4-dihydroxycinnamoyl-(->?)-glucoside], Isoorientin 2''-O-[3,4-dihydroxycinnamoyl-(->?)-b-D-glucopyranoside], Meloside I, 2-(3,4-Dihydroxyphenyl)-6-b-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one, 9CI, 6-C-b-D-Glucopyranosylluteolin, 6-C-Glucopyranosyl-3',4',5,7-tetrahydroxyflavone, Homoorientin, Lespecapitoside, Luteolin 6-C-glucoside, Lutonaretin, Isoorientin 6''-diglucoside, 6-GLC-Luteolin, Iso-orientin, Isoorientin, Luteolin-6-C-glucoside
Compound Name 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 448.101
Formal Charge 0.0
Monoisotopic Mass 448.101
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 448.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Esol -2.199756000000001
Inchi InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2
Smiles C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Flavonoid C-glycosides

  • 1. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Cucumis Sativus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Tragopogon Porrifolius (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all
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