Glycoside
GD113705
Name:
NoneFormula:
C34H22O7N5Cl3SSmiles:
Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccc(Cl)cc3)[C@@H](OC(=O)c3ccc(Cl)cc3)[C@@H]2OC(=O)c2ccc(Cl)cc2)c(=S)[nH]1Aglycone:
COC(=O)c1ccc(Cl)cc1.Nc1nc2c(c(=S)[nH]1)N=C[N]2.O=C(O)c1ccc(Cl)cc1.O=C(O)c1ccc(Cl)cc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.16 |
| AlogP: | 6.24 | Num_rotatable_bonds: | 8 |
| MolWt: | 714.97 | Num_heavy_atoms: | 47 |
| TPSA: | 160.65 | NumAromaticRings: | 5 |
Unique Aglycone
AD02410
Formula: C8H5O2Cl
Smiles:
O=C(O)c1ccc(Cl)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 2.04 | Num_rotatable_bonds: | 1 |
| MolWt: | 156.57 | 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 |
AD14758
Formula: C9H7O2Cl
Smiles:
COC(=O)c1ccc(Cl)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 2.13 | Num_rotatable_bonds: | 1 |
| MolWt: | 170.59 | Num_heavy_atoms: | 11 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
