erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside
PubChem CID: 46881230
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside, (2R,3R,4S,5S,6R)-2-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 412029-03-9, CHEMBL1087179 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C27H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPUKWANBFFNAJE-QENSIKSPSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -2.054 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.192 |
| Compound Name | erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6283464000000016 |
| Inchi | InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)31)25(40-27-24(34)23(33)22(32)20(12-29)39-27)21(13-30)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20-,21-,22-,23+,24-,25+,27+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)/C=C/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all