Glycoside
GD112864
Name:
NoneFormula:
C34H31O7N5SSmiles:
Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cnc4c(=S)[nH]c(N)nc43)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1Aglycone:
COC(=O)c1ccc(C)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Nc1nc2c(c(=S)[nH]1)N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.24 |
| AlogP: | 5.2 | Num_rotatable_bonds: | 8 |
| MolWt: | 653.72 | Num_heavy_atoms: | 47 |
| TPSA: | 160.65 | NumAromaticRings: | 5 |
Unique Aglycone
AD00492
Formula: C8H8O2
Smiles:
Cc1ccc(C(=O)O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.69 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD03762
Formula: C5H4N5S
Smiles:
Nc1nc2c(c(=S)[nH]1)N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 0 |
| MolWt: | 166.19 | Num_heavy_atoms: | 11 |
| TPSA: | 81.16 | NumAromaticRings: | 1 |
AD04171
Formula: C9H10O2
Smiles:
COC(=O)c1ccc(C)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.22 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 1 |
| MolWt: | 150.18 | Num_heavy_atoms: | 11 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
