[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
PubChem CID: 21636119
Connections displayed (default: 10).
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRYLWBLBVPVIJG-XIKSMUEASA-N |
| Fcsp3 | 0.45 |
| Logs | -3.265 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.494 |
| Compound Name | [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 438.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.405596677419356 |
| Inchi | InChI=1S/C20H22O11/c1-9(21)27-8-15-17(24)18(25)19(28-10(2)22)20(31-15)30-14-7-12-11(6-13(14)26-3)4-5-16(23)29-12/h4-7,15,17-20,24-25H,8H2,1-3H3/t15-,17-,18+,19-,20-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C=CC(=O)OC3=C2)OC)OC(=O)C)O)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