Glycoside
GD036254
Name:
Tubeimoside BFormula:
C63H98O30Smiles:
C[C@@H]1O[C@@H]2O[C@@H]3[C@H](OC[C@H](O)[C@H]3O)OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O[C@H]1[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@H](O)[C@H]7O)[C@](C)(CO)[C@H]6CC[C@@]5(C)[C@@]3(C)C[C@H]4OAglycone:
CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 17 |
| HBD: | 15 | FractionCSP3: | 0.92 |
| AlogP: | -3.71 | Num_rotatable_bonds: | 4 |
| MolWt: | 1335.45 | Num_heavy_atoms: | 93 |
| TPSA: | 465.42 | NumAromaticRings: | 0 |
Unique Aglycone
AD22884
Formula: C58H90O26
Smiles:
CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O| HBA: | 26 | RingCount: | 17 |
| HBD: | 13 | FractionCSP3: | 0.91 |
| AlogP: | -2.17 | Num_rotatable_bonds: | 2 |
| MolWt: | 1203.33 | Num_heavy_atoms: | 84 |
| TPSA: | 406.5 | NumAromaticRings: | 0 |
