Glycoside
GD116752
Name:
NeocarzinostatinFormula:
C35H35O12NSmiles:
CNC1C(OC2C(OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C3C#CC4(C5COC(=O)O5)OC4C#CCC32)OC(C)C(O)C1OAglycone:
COc1cc(C)c2ccc(O)c(C(=O)OC3C=C4C#CC5(C6COC(=O)O6)OC5C#CCC4C3O)c2c1Sugarmoiety:
CNC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.49 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 7 |
| MolWt: | 661.66 | Num_heavy_atoms: | 48 |
| TPSA: | 174.77 | NumAromaticRings: | 2 |
Unique Aglycone
AD46426
Formula: C28H22O9
Smiles:
COc1cc(C)c2ccc(O)c(C(=O)OC3C=C4C#CC5(C6COC(=O)O6)OC5C#CCC4C3O)c2c1| HBA: | 9 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.36 |
| AlogP: | 2.39 | Num_rotatable_bonds: | 4 |
| MolWt: | 502.48 | Num_heavy_atoms: | 37 |
| TPSA: | 124.05 | NumAromaticRings: | 2 |
