Molecule ID: mol16659
SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5
InChI: InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.77 | OCHEM | 1 » 0 |
| 2.77 | Baltruschat ChEMBL | 1 » 0 |
| 3.23 | Baltruschat ChEMBL | 1 » 0 |
| 4.30 | OCHEM | 1 » 0 |
| 4.30 | Baltruschat ChEMBL | 1 » 0 |
| 8.22 | Baltruschat ChEMBL | 0 » -1 |
| 9.00 | OCHEM | -1 » -2 |
| 9.00 | Baltruschat ChEMBL | -1 » -2 |
| 9.42 | Baltruschat ChEMBL | -1 » -2 |