[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-4-yl] acetate
PubChem CID: 162902217
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C18H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGVQZSBPEOFZAF-FXXCCUJSSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.25 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.09 |
| Compound Name | [(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 396.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2899433142857153 |
| Inchi | InChI=1S/C18H20O10/c1-8(20)25-17-15(22)13(7-19)28-18(16(17)23)27-12-6-10-9(5-11(12)24-2)3-4-14(21)26-10/h3-6,13,15-19,22-23H,7H2,1-2H3/t13-,15-,16-,17+,18-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC2=C(C=C3C=CC(=O)OC3=C2)OC)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients