5,7-Dihydroxy-2-(4-Hydroxyphenyl)-6-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)-8-(3,4,5-Trihydroxyoxan-2-Yl)Chromen-4-One
PubChem CID: 3550102
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| Compound Synonyms | Schaftoside, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one, Vicenin III, 207461-10-7, 51938-32-0, 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-6-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)-8-(3,4,5-Trihydroxyoxan-2-Yl)Chromen-4-One, Compound NP-000004, MLS000876755, MEGxp0_000003, CHEMBL1537012, ACon1_001811, CHEBI:139467, HMS2271I13, AKOS040740192, NCGC00180115-01, FV145283, SMR000440577, NS00097542, 6-b-D-Glucopyranosyl-8-b-D-ribopyranosylapigenin, 6-beta-D-Glucopyranosyl-8-beta-D-ribopyranosylapigenin, BRD-A73892391-001-01-4 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 40.0 |
| Description | 6-beta-d-glucopyranosyl-8-beta-d-ribopyranosylapigenin is a member of the class of compounds known as flavonoid 8-c-glycosides. Flavonoid 8-c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. 6-beta-d-glucopyranosyl-8-beta-d-ribopyranosylapigenin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6-beta-d-glucopyranosyl-8-beta-d-ribopyranosylapigenin can be found in herbs and spices, which makes 6-beta-d-glucopyranosyl-8-beta-d-ribopyranosylapigenin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309, P27695, P06746, P10253, Q9UNA4, P39748, Q9Y253, Q9UBT6 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Target Id | NPT49, NPT59, NPT60 |
| Xlogp | -2.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C26H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMDUKUSNQNWVET-UHFFFAOYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -2.916 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.034 |
| Synonyms | 8-b-L-Arabinopyranosyl-6-b-D-glucopyranosylapigenin, Neoschaftoside, 8-a-L-Arabinopyranosyl-6-b-D-glucopyranosylapigenin, 6-b-D-Glucopyranosyl-8-b-D-ribopyranosylapigenin, Apigenin 6-C-glucoside 8-C-riboside, 6-b-D-Glucopyranosyl-8-b-D-xylopyranosylapigenin, Vicenin 3, Schaftoside, 6-Β-D-glucopyranosyl-8-β-D-ribopyranosylapigenin |
| Compound Name | 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-6-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)-8-(3,4,5-Trihydroxyoxan-2-Yl)Chromen-4-One |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.494475200000002 |
| Inchi | InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 |
| Smiles | C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid 8-C-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all