(2E)-3-phenyl-2-propen-1-yl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
PubChem CID: 10072035
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| Compound Synonyms | (2E)-3-phenyl-2-propen-1-yl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, CHEBI:137506, (2S,3R,4R,5R,6R)-2-Methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C21H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCDYWRWZILXNOH-ZPCOIBRGSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.029 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.544 |
| Compound Name | (2E)-3-phenyl-2-propen-1-yl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2816840064516135 |
| Inchi | InChI=1S/C21H30O10/c1-11-14(22)16(24)18(26)21(30-11)29-10-13-15(23)17(25)19(27)20(31-13)28-9-5-8-12-6-3-2-4-7-12/h2-8,11,13-27H,9-10H2,1H3/b8-5+/t11-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C/C3=CC=CC=C3)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Curvicarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ilex Taubertiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients