Glycoside
GD127280
Name:
Avoparcin BetaFormula:
C83H93O31N9Smiles:
CNC(C(O)=NC1C(O)=NC(c2ccc(O)cc2)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(N)C(O)C(C)O2)Oc2ccc(cc2)C1O)c1ccc(OC2OC(C)C(O)C(O)C2O)cc1Aglycone:
CC1OC(O)CC(N)C1O.CNC(C(O)=NC1C(O)=NC(c2ccc(O)cc2)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2)C1O)c1ccc(O)cc1Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 40 | RingCount: | 16 |
| HBD: | 25 | FractionCSP3: | 0.41 |
| AlogP: | 4.03 | Num_rotatable_bonds: | 15 |
| MolWt: | 1712.69 | Num_heavy_atoms: | 123 |
| TPSA: | 652.2 | NumAromaticRings: | 7 |
Unique Aglycone
AD01040
Formula: C6H13O3N
Smiles:
CC1OC(O)CC(N)C1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.2 | Num_rotatable_bonds: | 0 |
| MolWt: | 147.17 | Num_heavy_atoms: | 10 |
| TPSA: | 75.71 | NumAromaticRings: | 0 |
AD51538
Formula: C65H62O20N8
Smiles:
CNC(C(O)=NC1C(O)=NC(c2ccc(O)cc2)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2)C1O)c1ccc(O)cc1| HBA: | 28 | RingCount: | 13 |
| HBD: | 18 | FractionCSP3: | 0.25 |
| AlogP: | 8.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 1275.25 | Num_heavy_atoms: | 93 |
| TPSA: | 469.65 | NumAromaticRings: | 7 |
