Glycoside
GD135724
Name:
N-[1-(6-{[2-(4-amino-2-hydroxybenzoyloxy)ethyl]sulfanyl}-3,4,5-trihydroxyoxan-2-yl)-2-hydroxypropyl]-1-methylpyrrolidine-3-carboximidic acidFormula:
C23H35O9N3SSmiles:
CC(O)C(N=C(O)C1CCN(C)C1)C1OC(SCCOC(=O)c2ccc(N)cc2O)C(O)C(O)C1OAglycone:
CC(O)CN=C(O)C1CCN(C)C1.Nc1ccc(C(=O)OCCS)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.65 |
| AlogP: | -0.67 | Num_rotatable_bonds: | 9 |
| MolWt: | 529.61 | Num_heavy_atoms: | 36 |
| TPSA: | 198.53 | NumAromaticRings: | 1 |
Unique Aglycone
AD54875
Formula: C9H18O2N2
Smiles:
CC(O)CN=C(O)C1CCN(C)C1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.89 |
| AlogP: | 0.28 | Num_rotatable_bonds: | 3 |
| MolWt: | 186.25 | Num_heavy_atoms: | 13 |
| TPSA: | 56.06 | NumAromaticRings: | 0 |
AD54876
Formula: C9H11O3NS
Smiles:
Nc1ccc(C(=O)OCCS)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.22 |
| AlogP: | 1.06 | Num_rotatable_bonds: | 3 |
| MolWt: | 213.26 | Num_heavy_atoms: | 14 |
| TPSA: | 72.55 | NumAromaticRings: | 1 |
