Vicinin 2
PubChem CID: 5315206
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| Compound Synonyms | Vicinin 2, 90456-53-4, 4H-1-Benzopyran-4-one, 6,8-bis(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, 2-(4-Hydroxyphenyl)-5,7-dihydroxy-6,8-bis(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one, CHEMBL538921, DTXSID901126527, GLXC-04877, AKOS040763518, FS-8344, G83905, 6,8-Bis(I(2)-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 44.0 |
| Description | Vicenin is a member of the class of compounds known as flavonoid-8-o-glycosides. Flavonoid-8-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position. Vicenin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vicenin can be found in dill and prairie turnip, which makes vicenin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P47989, n.a., O42275, P81908, Q9UGI9 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C27H30O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSNXTSWTBUEIJB-PXJYGDGDSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.06 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.632 |
| Compound Name | Vicinin 2 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.148 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 626.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.9943149090909122 |
| Inchi | InChI=1S/C27H30O17/c28-6-12-15(32)18(35)20(37)26(41-12)43-24-17(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-23(14)25(22(24)39)44-27-21(38)19(36)16(33)13(7-29)42-27/h1-5,12-13,15-16,18-21,26-30,32-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-8-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all