Glycoside
GD023966
Name:
NoneFormula:
C48H72O13N9S2Smiles:
CN1C(=Cc2cc[n+](CCCCC(=O)NCCSC[C@@H]3O[C@H](O[C@H]4[C@H](O[C@@H]5O[C@H](CN)[C@H](O)[C@H](O)[C@H]5N)[C@@H](N)C[C@@H](N)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CN)[C@H](O)[C@H](O)[C@H]3N)c3ccccc23)Sc2ccccc21Aglycone:
CSCCNC(=O)CCCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21.NC1CC(N)C(O)C(O)C1OSugarmoiety:
NCC1OC(O)C(N)C(O)C1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 8 |
| HBD: | 19 | FractionCSP3: | 0.62 |
| AlogP: | -3.19 | Num_rotatable_bonds: | 19 |
| MolWt: | 1047.29 | Num_heavy_atoms: | 72 |
| TPSA: | 369.1 | NumAromaticRings: | 3 |
Unique Aglycone
AD00009
Formula: C6H14O3N2
Smiles:
NC1CC(N)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 1.0 |
| AlogP: | -2.87 | Num_rotatable_bonds: | 0 |
| MolWt: | 162.19 | Num_heavy_atoms: | 11 |
| TPSA: | 112.73 | NumAromaticRings: | 0 |
AD16061
Formula: C26H30ON3S2
Smiles:
CSCCNC(=O)CCCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21| HBA: | 4 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.31 |
| AlogP: | 5.32 | Num_rotatable_bonds: | 9 |
| MolWt: | 464.68 | Num_heavy_atoms: | 32 |
| TPSA: | 36.22 | NumAromaticRings: | 3 |
