Glycoside
GD112904
Name:
NoneFormula:
C34H30O10N4SSmiles:
COc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(=S)[nH]cnc43)[C@@H](OC(=O)c3ccc(OC)cc3)[C@H]2OC(=O)c2ccc(OC)cc2)cc1Aglycone:
COC(=O)c1ccc(OC)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.S=c1[nH]cnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.24 |
| AlogP: | 4.72 | Num_rotatable_bonds: | 11 |
| MolWt: | 686.7 | Num_heavy_atoms: | 49 |
| TPSA: | 162.32 | NumAromaticRings: | 5 |
Unique Aglycone
AD01329
Formula: C8H8O3
Smiles:
COc1ccc(C(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 2 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD02530
Formula: C9H10O3
Smiles:
COC(=O)c1ccc(OC)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.22 |
| AlogP: | 1.48 | Num_rotatable_bonds: | 2 |
| MolWt: | 166.18 | Num_heavy_atoms: | 12 |
| TPSA: | 35.53 | 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 |
