Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside
PubChem CID: 102587838
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| Compound Synonyms | Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside |
|---|---|
| Topological Polar Surface Area | 362.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 64.0 |
| Description | Isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside is a member of the class of compounds known as flavonoid o-glycosides. Flavonoid o-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside can be found in cucumber, which makes isovitexin 2''-(6'''-(e)-p-coumaroylglucoside) 4'-glucoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| 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-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C42H46O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYVCMCHTBHFWCZ-RGXJHXSYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.153 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.1 |
| Synonyms | Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside, Isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside 4'-O-glucoside |
| Compound Name | Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 902.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.248 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 902.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.428884600000006 |
| Inchi | InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42+/m1/s1 |
| Smiles | C1=CC(=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