Glycoside
GD008876
Name:
GRANDININFormula:
C46H34O30Smiles:
O=C1OC[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@@H]([C@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O)[C@@H]1OC(=O)c2c-4c(O)c(O)c(O)c2[C@H]1C1(O)OC[C@H](O)[C@H](O)[C@H]1OAglycone:
O=C1OCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C3Cc5c(O)c(O)c(O)c-4c5C(=O)O3)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2OSugarmoiety:
OC1COC(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 11 |
| HBD: | 19 | FractionCSP3: | 0.24 |
| AlogP: | -0.83 | Num_rotatable_bonds: | 1 |
| MolWt: | 1066.75 | Num_heavy_atoms: | 76 |
| TPSA: | 525.1 | NumAromaticRings: | 5 |
Unique Aglycone
AD02766
Formula: C41H26O25
Smiles:
O=C1OCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC(C3Cc5c(O)c(O)c(O)c-4c5C(=O)O3)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O| HBA: | 25 | RingCount: | 10 |
| HBD: | 15 | FractionCSP3: | 0.15 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 0 |
| MolWt: | 918.63 | Num_heavy_atoms: | 66 |
| TPSA: | 434.95 | NumAromaticRings: | 5 |
