Glycoside
GD029935
Name:
NoneFormula:
C22H34O10N2SSmiles:
CCCSc1cc(C(=O)N[C@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2C[C@](O)(CO)C[C@H](O)[C@H]2O)ccn1Aglycone:
CCCSc1cc(C(N)=O)ccn1.OCC1(O)CC(O)C(O)C(O)C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.73 |
| AlogP: | -2.25 | Num_rotatable_bonds: | 9 |
| MolWt: | 518.59 | Num_heavy_atoms: | 35 |
| TPSA: | 202.06 | NumAromaticRings: | 1 |
Unique Aglycone
AD03790
Formula: C7H14O5
Smiles:
OCC1(O)CC(O)C(O)C(O)C1| HBA: | 5 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 1.0 |
| AlogP: | -2.41 | Num_rotatable_bonds: | 1 |
| MolWt: | 178.18 | Num_heavy_atoms: | 12 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
AD19417
Formula: C9H12ON2S
Smiles:
CCCSc1cc(C(N)=O)ccn1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | 1.68 | Num_rotatable_bonds: | 4 |
| MolWt: | 196.27 | Num_heavy_atoms: | 13 |
| TPSA: | 55.98 | NumAromaticRings: | 1 |
