Glycoside
GD113700
Name:
NoneFormula:
C34H21O7N4Cl3SSmiles:
O=C(OC[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Aglycone:
COC(=O)c1ccc(Cl)cc1.O=C(O)c1ccc(Cl)cc1.O=C(O)c1ccc(Cl)cc1.S=c1[nH]cnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.16 |
| AlogP: | 6.65 | Num_rotatable_bonds: | 8 |
| MolWt: | 699.96 | Num_heavy_atoms: | 46 |
| TPSA: | 134.63 | 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 |
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 |
AD25255
Formula: C5H3N4S
Smiles:
S=c1[nH]cnc2c1N=C[N]2| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.05 | Num_rotatable_bonds: | 0 |
| MolWt: | 151.17 | Num_heavy_atoms: | 10 |
| TPSA: | 55.14 | NumAromaticRings: | 1 |
