Wiedemanninoside C
PubChem CID: 46228753
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Wiedemanninoside C, ((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL590470 |
|---|---|
| Topological Polar Surface Area | 313.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C37H50O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXIDKCBQSBYAOT-UZIHOKFYSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -2.197 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.331 |
| Compound Name | Wiedemanninoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 814.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8133688736842144 |
| Inchi | InChI=1S/C37H50O20/c1-16-27(43)30(46)29(45)24(54-16)14-52-35-33(49)37(51-10-9-18-3-6-19(39)21(41)11-18)56-25(15-53-36-32(48)31(47)28(44)23(13-38)55-36)34(35)57-26(42)8-5-17-4-7-20(40)22(12-17)50-2/h3-8,11-12,16,23-25,27-41,43-49H,9-10,13-15H2,1-2H3/b8-5+/t16-,23+,24-,25+,27-,28+,29-,30+,31-,32+,33+,34+,35+,36+,37+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all