Glycoside
GD019355
Name:
SECALOSDIE A/BFormula:
C46H51O24NSmiles:
COc1cc(C2c3cc(O[C@@H]4O[C@H](COC(=O)CC5C(=O)Nc6ccccc65)[C@H](O)[C@H](O)[C@H]4O)c(O)cc3C3C(=O)O[C@@H]4[C@H](O)[C@H](COC(=O)C32)O[C@]4(CO)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1OAglycone:
COC(=O)CC1C(=O)Nc2ccccc21.COc1cc(C2c3cc(O)c(O)cc3C3C(=O)OC4C(O)C(COC(=O)C32)OC4(O)CO)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.52 |
| AlogP: | -3.46 | Num_rotatable_bonds: | 12 |
| MolWt: | 1001.9 | Num_heavy_atoms: | 71 |
| TPSA: | 385.91 | NumAromaticRings: | 3 |
Unique Aglycone
AD13522
Formula: C11H11O3N
Smiles:
COC(=O)CC1C(=O)Nc2ccccc21| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.27 |
| AlogP: | 1.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 205.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.4 | NumAromaticRings: | 1 |
AD13523
Formula: C24H24O12
Smiles:
COc1cc(C2c3cc(O)c(O)cc3C3C(=O)OC4C(O)C(COC(=O)C32)OC4(O)CO)ccc1O| HBA: | 12 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.42 |
| AlogP: | -0.43 | Num_rotatable_bonds: | 3 |
| MolWt: | 504.44 | Num_heavy_atoms: | 36 |
| TPSA: | 192.44 | NumAromaticRings: | 2 |
