Glycoside
GD012607
Name:
NoneFormula:
C53H81O15N9S2Smiles:
NC[C@@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H](N)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CCSCCNC(=S)NCCOCCOCCNC(=O)CCCc3ccc4ccc5cccc6ccc3c4c56)[C@H](O[C@@H]3O[C@H](CN)[C@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@H](O)[C@H]1OAglycone:
CCSCCNC(=S)NCCOCCOCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.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: | 24 | RingCount: | 8 |
| HBD: | 21 | FractionCSP3: | 0.66 |
| AlogP: | -3.23 | Num_rotatable_bonds: | 27 |
| MolWt: | 1148.41 | Num_heavy_atoms: | 79 |
| TPSA: | 404.5 | NumAromaticRings: | 4 |
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 |
AD09491
Formula: C31H39O3N3S2
Smiles:
CCSCCNC(=S)NCCOCCOCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34| HBA: | 6 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.42 |
| AlogP: | 5.27 | Num_rotatable_bonds: | 17 |
| MolWt: | 565.81 | Num_heavy_atoms: | 39 |
| TPSA: | 71.62 | NumAromaticRings: | 4 |
