Glycoside
GD019302
Name:
NoneFormula:
C34H40O9N12Smiles:
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)Nc5ccc(OC(=O)CCCCN=[N+]=[N-])c([N+](=O)[O-])c5)cc4)nc32)[C@H](O)[C@H]1OAglycone:
CCNC=O.[N-]=[N+]=NCCCCC(=O)Oc1ccc(NC(=O)CCc2ccc(CCNc3nc(N)c4c(n3)[N]C=N4)cc2)cc1[N+](=O)[O-]Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.41 |
| AlogP: | 2.68 | Num_rotatable_bonds: | 18 |
| MolWt: | 760.77 | Num_heavy_atoms: | 55 |
| TPSA: | 307.74 | NumAromaticRings: | 4 |
Unique Aglycone
AD00170
Formula: C3H7ON
Smiles:
CCNC=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 2 |
| MolWt: | 73.09 | Num_heavy_atoms: | 5 |
| TPSA: | 29.1 | NumAromaticRings: | 0 |
AD13493
Formula: C27H28O5N11
Smiles:
[N-]=[N+]=NCCCCC(=O)Oc1ccc(NC(=O)CCc2ccc(CCNc3nc(N)c4c(n3)[N]C=N4)cc2)cc1[N+](=O)[O-]| HBA: | 16 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.3 |
| AlogP: | 4.49 | Num_rotatable_bonds: | 15 |
| MolWt: | 586.59 | Num_heavy_atoms: | 43 |
| TPSA: | 237.59 | NumAromaticRings: | 3 |
