Glycoside
GD005257
Name:
KANKANOSIDE H2Formula:
C38H50O20Smiles:
CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@H]1OC[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1OAglycone:
O=C(O)C=Cc1ccc(O)cc1.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC(=O)OC1C(O)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1OCC1OC(C)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.58 |
| AlogP: | -2.28 | Num_rotatable_bonds: | 15 |
| MolWt: | 826.8 | Num_heavy_atoms: | 58 |
| TPSA: | 310.28 | NumAromaticRings: | 2 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD00128
Formula: C8H10O3
Smiles:
OCCc1ccc(O)c(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 2 |
| MolWt: | 154.16 | Num_heavy_atoms: | 11 |
| TPSA: | 60.69 | NumAromaticRings: | 1 |
