Glycoside
GD129451
Name:
Theonellamide AFormula:
C76H101O28N16BrSmiles:
CC(C=Cc1ccccc1)=CC(O)C1CC(O)=NC(CO)C(O)=NC2CN3C=C(CC(N=C(O)CC(O)CC(C(=O)O)N=C(O)C(O)CN=C(O)C(C(C)c4ccc(Br)cc4)N=C(O)C(C(O)C(=N)O)N=C(O)C(CC(=N)O)N=C2O)C(O)=NC(C(C)O)C(O)=NC(CO)C(O)=NC(Cc2ccccc2)C(O)=N1)N(C1OC(CO)C(O)C(O)C1O)C3Aglycone:
CC(C=Cc1ccccc1)=CC(O)C1CC(O)=NC(CO)C(O)=NC2CN3C=C(CC(N=C(O)CC(O)CC(C(=O)O)N=C(O)C(O)CN=C(O)C(C(C)c4ccc(Br)cc4)N=C(O)C(C(O)C(=N)O)N=C(O)C(CC(=N)O)N=C2O)C(O)=NC(C(C)O)C(O)=NC(CO)C(O)=NC(Cc2ccccc2)C(O)=N1)NC3Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 44 | RingCount: | 7 |
| HBD: | 28 | FractionCSP3: | 0.49 |
| AlogP: | 1.15 | Num_rotatable_bonds: | 18 |
| MolWt: | 1766.63 | Num_heavy_atoms: | 121 |
| TPSA: | 754.78 | NumAromaticRings: | 3 |
Unique Aglycone
AD52439
Formula: C70H91O23N16Br
Smiles:
CC(C=Cc1ccccc1)=CC(O)C1CC(O)=NC(CO)C(O)=NC2CN3C=C(CC(N=C(O)CC(O)CC(C(=O)O)N=C(O)C(O)CN=C(O)C(C(C)c4ccc(Br)cc4)N=C(O)C(C(O)C(=N)O)N=C(O)C(CC(=N)O)N=C2O)C(O)=NC(C(C)O)C(O)=NC(CO)C(O)=NC(Cc2ccccc2)C(O)=N1)NC3| HBA: | 39 | RingCount: | 6 |
| HBD: | 25 | FractionCSP3: | 0.44 |
| AlogP: | 3.63 | Num_rotatable_bonds: | 16 |
| MolWt: | 1604.49 | Num_heavy_atoms: | 110 |
| TPSA: | 673.42 | NumAromaticRings: | 3 |
