Glycoside
GD112013
Name:
NoneFormula:
C34H31O10N5SSmiles:
COc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cnc4c(=S)[nH]c(N)nc43)[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.Nc1nc2c(c(=S)[nH]1)N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.24 |
| AlogP: | 4.3 | Num_rotatable_bonds: | 11 |
| MolWt: | 701.71 | Num_heavy_atoms: | 50 |
| TPSA: | 188.34 | 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 |
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 |
