Isorhamnetin 3-galactoside
PubChem CID: 13245586
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| Compound Synonyms | Isorhamnetin 3-galactoside, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 6743-92-6, isorhamnetin-3-glucoside, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, MEGxp0_000451, SCHEMBL13926870, ACon1_001374, CHEBI:139461, BCP33544, LMPK12112315, AKOS037514706, NCGC00180574-01, DB-051771, A867268, BRD-A44952891-001-01-7, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(((3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Description | Isorhamnetin 3-o-b-d-glucopyranoside, also known as isorhamnetin-3-O-galactoside, is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Thus, isorhamnetin 3-o-b-d-glucopyranoside is considered to be a flavonoid lipid molecule. Isorhamnetin 3-o-b-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3-o-b-d-glucopyranoside can be found in a number of food items such as common grape, caraway, ginkgo nuts, and grape wine, which makes isorhamnetin 3-o-b-d-glucopyranoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQLRUIIRRZYHHS-UHFFFAOYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.968 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.132 |
| Synonyms | 3-Glucosylisorhamnetin, 3,4',5,7-Tetrahydroxy-3'-methoxyflavone, 3-O-b-D-Glucopyranoside, Isorhamnetin 3-glucoside, Isorhamnetin 3-O-beta-D-glucopyranoside, Isorhamnetin 3-O-beta-D-glucoside, Isorhamnetin 3-O-glucoside |
| Compound Name | Isorhamnetin 3-galactoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8936524941176476 |
| Inchi | InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Eruca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all