Glycoside
GD038737
Name:
NeocarzinostatinFormula:
C35H33O12NSmiles:
CN[C@@H]1[C@@H](O[C@@H]2C3=CC#C[C@H]4O[C@@]4([C@@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1OAglycone:
COc1cc(C)c2ccc(O)c(C(=O)OC3C=C4C#CC5(C6COC(=O)O6)OC5C#CC=C4C3O)c2c1Sugarmoiety:
CNC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.43 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 7 |
| MolWt: | 659.64 | Num_heavy_atoms: | 48 |
| TPSA: | 174.77 | NumAromaticRings: | 2 |
Unique Aglycone
AD24118
Formula: C28H20O9
Smiles:
COc1cc(C)c2ccc(O)c(C(=O)OC3C=C4C#CC5(C6COC(=O)O6)OC5C#CC=C4C3O)c2c1| HBA: | 9 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.29 |
| AlogP: | 2.31 | Num_rotatable_bonds: | 4 |
| MolWt: | 500.46 | Num_heavy_atoms: | 37 |
| TPSA: | 124.05 | NumAromaticRings: | 2 |
