Glycoside
GD013334
Name:
NoneFormula:
C42H36O11N3ClSmiles:
COc1ccc(C(=O)OC[C@@H]2O[C@H](n3nc(C)c4c(Cl)c5cc(OC)ccc5nc43)[C@H](OC(=O)c3ccc(OC)cc3)[C@H]2OC(=O)c2ccc(OC)cc2)cc1Aglycone:
COC(=O)c1ccc(OC)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc2nc3c(c(Cl)c2c1)C(C)=N[N]3Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 0 | FractionCSP3: | 0.24 |
| AlogP: | 6.79 | Num_rotatable_bonds: | 12 |
| MolWt: | 782.2 | Num_heavy_atoms: | 56 |
| TPSA: | 155.76 | NumAromaticRings: | 6 |
Unique Aglycone
AD01329
Formula: C8H8O3
Smiles:
COc1ccc(C(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 2 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD02162
Formula: C13H9ON3Cl
Smiles:
COc1ccc2nc3c(c(Cl)c2c1)C(C)=N[N]3| HBA: | 4 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.17 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 1 |
| MolWt: | 246.68 | Num_heavy_atoms: | 17 |
| TPSA: | 48.58 | NumAromaticRings: | 2 |
AD02530
Formula: C9H10O3
Smiles:
COC(=O)c1ccc(OC)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.22 |
| AlogP: | 1.48 | Num_rotatable_bonds: | 2 |
| MolWt: | 166.18 | Num_heavy_atoms: | 12 |
| TPSA: | 35.53 | NumAromaticRings: | 1 |
