Glycoside
GD006297
Name:
NoneFormula:
C46H67O13N10SSmiles:
C[n+]1c(-c2ccc(C(=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)cc2)c2cc(N)ccc2c2ccc(N)cc21Aglycone:
CSCCNC(=O)c1ccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)cc1.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: | 23 | RingCount: | 8 |
| HBD: | 23 | FractionCSP3: | 0.57 |
| AlogP: | -4.76 | Num_rotatable_bonds: | 15 |
| MolWt: | 1000.17 | Num_heavy_atoms: | 70 |
| TPSA: | 417.9 | 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 |
AD05225
Formula: C24H25ON4S
Smiles:
CSCCNC(=O)c1ccc(-c2c3cc(N)ccc3c3ccc(N)cc3[n+]2C)cc1| HBA: | 5 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.17 |
| AlogP: | 3.74 | Num_rotatable_bonds: | 5 |
| MolWt: | 417.56 | Num_heavy_atoms: | 30 |
| TPSA: | 85.02 | NumAromaticRings: | 4 |
