Isovitexin 2''-(6'''-(E)-feruloylglucoside) 4'-glucoside
PubChem CID: 102587839
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| Compound Synonyms | Isovitexin 2''-(6'''-(E)-feruloylglucoside) 4'-glucoside |
|---|---|
| Topological Polar Surface Area | 371.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 66.0 |
| Description | Isovitexin 2''-(6'''-(e)-feruloylglucoside) 4'-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isovitexin 2''-(6'''-(e)-feruloylglucoside) 4'-glucoside can be found in cucumber, which makes isovitexin 2''-(6'''-(e)-feruloylglucoside) 4'-glucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C43H48O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKQNBGQKLCZRCJ-DWUJRBQCSA-N |
| Fcsp3 | 0.4418604651162791 |
| Logs | -2.977 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.127 |
| Synonyms | Isovitexin 2''-(6'''-(E)-feruloylglucoside) 4'-glucoside, Isovitexin 2''-O-(6'''-(E)-feruloyl)glucoside 4'-O-glucoside |
| Compound Name | Isovitexin 2''-(6'''-(E)-feruloylglucoside) 4'-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 932.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 932.259 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 932.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5224374666666716 |
| Inchi | InChI=1S/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3/b9-3+/t25-,26-,27-,31-,32-,33-,35+,36+,37+,38-,39-,40+,41-,42-,43+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all