Glycoside
GD001998
Name:
NoneFormula:
C22H29O10N3SSmiles:
COc1ccc(NNC(=S)N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1Aglycone:
COC(C)=O.COc1ccc(NNC(N)=S)cc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 9 |
| MolWt: | 527.55 | Num_heavy_atoms: | 36 |
| TPSA: | 159.75 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD01944
Formula: C8H11ON3S
Smiles:
COc1ccc(NNC(N)=S)cc1| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.12 |
| AlogP: | 0.86 | Num_rotatable_bonds: | 3 |
| MolWt: | 197.26 | Num_heavy_atoms: | 13 |
| TPSA: | 59.31 | NumAromaticRings: | 1 |
