Glycoside
GD033612
Name:
NoneFormula:
C43H65O14N15SSmiles:
NC[C@@H]1O[C@H](O[C@@H]2[C@H](Cn3cc(CCC(=O)Nc4cccc(-c5csc(NC(=O)[C@H](N)Cc6c[nH]cn6)n5)c4)nn3)O[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CN)[C@H](O)[C@H](O)[C@H]4N)[C@@H](N)C[C@@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@H](O)[C@H]1OAglycone:
Cn1cc(CCC(=O)Nc2cccc(-c3csc(NC(=O)C(N)Cc4c[nH]cn4)n3)c2)nn1.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: | 29 | RingCount: | 8 |
| HBD: | 23 | FractionCSP3: | 0.63 |
| AlogP: | -6.67 | Num_rotatable_bonds: | 19 |
| MolWt: | 1048.15 | Num_heavy_atoms: | 73 |
| TPSA: | 489.38 | 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 |
AD21442
Formula: C21H23O2N9S
Smiles:
Cn1cc(CCC(=O)Nc2cccc(-c3csc(NC(=O)C(N)Cc4c[nH]cn4)n3)c2)nn1| HBA: | 11 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.24 |
| AlogP: | 1.74 | Num_rotatable_bonds: | 9 |
| MolWt: | 465.54 | Num_heavy_atoms: | 33 |
| TPSA: | 156.5 | NumAromaticRings: | 4 |
