Glycoside
GD118169
Name:
aeruginosin 836Formula:
C39H60O14N6Smiles:
CCCC(=O)OC1CC2CC(C(O)=NCCCCNC(=N)N)N(C(=O)C(CC(C)C)N=C(O)C(O)Cc3ccc(O)cc3)C2CC1OC1OC(C(=O)O)C(O)C(O)C1OAglycone:
CCCC(=O)OC1CC2CC(C(O)=NCCCCNC(=N)N)N(C(=O)C(CC(C)C)N=C(O)C(O)Cc3ccc(O)cc3)C2CC1OSugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 12 | FractionCSP3: | 0.69 |
| AlogP: | 0.26 | Num_rotatable_bonds: | 19 |
| MolWt: | 836.94 | Num_heavy_atoms: | 59 |
| TPSA: | 330.6 | NumAromaticRings: | 1 |
Unique Aglycone
AD47219
Formula: C33H52O8N6
Smiles:
CCCC(=O)OC1CC2CC(C(O)=NCCCCNC(=N)N)N(C(=O)C(CC(C)C)N=C(O)C(O)Cc3ccc(O)cc3)C2CC1O| HBA: | 14 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.67 |
| AlogP: | 2.34 | Num_rotatable_bonds: | 16 |
| MolWt: | 660.81 | Num_heavy_atoms: | 47 |
| TPSA: | 234.38 | NumAromaticRings: | 1 |
