Stilbostemin B 3'-Beta-D-Glucopyranoside
PubChem CID: 11560189
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| Compound Synonyms | Stilbostemin B 3'-beta-d-glucopyranoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-methyl-5-(2-phenylethyl)phenoxy]oxane-3,4,5-triol, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-2-methyl-5-(2-phenylethyl)phenoxy)oxane-3,4,5-triol, Stilbostemin b pyranoside, CHEMBL495642, Stilbostemin b 3'-b-D-glucopyranoside, Stilbostemin b 3'-I2-D-glucopyranoside, 877661-87-5 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-methyl-5-(2-phenylethyl)phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTRYYJMNPMGQFI-YMQHIKHWSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.259 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.253 |
| Compound Name | Stilbostemin B 3'-Beta-D-Glucopyranoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.278021257142858 |
| Inchi | InChI=1S/C21H26O7/c1-12-15(23)9-14(8-7-13-5-3-2-4-6-13)10-16(12)27-21-20(26)19(25)18(24)17(11-22)28-21/h2-6,9-10,17-26H,7-8,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1 |
| Smiles | CC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCC3=CC=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all