Isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside
PubChem CID: 44257727
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| Compound Synonyms | Isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside, LMPK12110271 |
|---|---|
| Topological Polar Surface Area | 283.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,4S,6S)-6-[(2S,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-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 | 0.4 |
| Molecular Formula | C36H36O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RECLDAGWBWVMCW-FGWNJJALSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.538 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.17 |
| Compound Name | Isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 740.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8084052113207587 |
| Inchi | InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+/t23?,24?,28-,29-,31+,32+,33?,34+,35?,36+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:cmaup_ingredients