Parasorboside
PubChem CID: 3050414
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| Compound Synonyms | Parasorboside, 33276-04-9, (4S,6S)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one, DTXSID30186907, 2H-Pyran-2-one, 4-(beta-D-glucopyranosyloxy)tetrahydro-6-methyl-, (4S,6S)-, 2H-Pyran-2-one, 4-(beta-D-glucopyranosyloxy)tetrahydro-6-methyl-, (4S-trans)-, (4S,6S)-6-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-one, DTXCID30109398, NS00094668 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CC2CCCCC2)C1 |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]C[C@H]C)OC=O)C6)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC(OC2CCCCO2)CCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S,6S)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O8 |
| Scaffold Graph Node Bond Level | O=C1CC(OC2CCCCO2)CCO1 |
| Inchi Key | MGRDPWLWGQMMGX-KQSBPNOMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | parasorboside |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CO, CO[C@@H](C)OC |
| Compound Name | Parasorboside |
| Exact Mass | 292.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 292.28 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3/t5-,6-,7+,9+,10-,11+,12+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Sorbus Aucuparia (Plant) Rel Props:Reference:ISBN:9780387706375