Neryl beta-glucopyranoside
PubChem CID: 10567416
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| Compound Synonyms | Nerol glucoside, neryl beta-glucopyranoside, CHEMBL4745805, SCHEMBL19124991, XN182734, (2Z)-3,7-Dimethyl-2,6-octadien-1-yl-O-?-D-glucopyranoside, 22850-14-2 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C16H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RMMXLHZEVYNSJO-LJEOGPRASA-N |
| Fcsp3 | 0.75 |
| Logs | -1.922 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.669 |
| Compound Name | Neryl beta-glucopyranoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0704428 |
| Inchi | InChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7-/t12-,13-,14+,15-,16-/m1/s1 |
| Smiles | CC(=CCC/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients