Glycoside
GD142744
Name:
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}oxan-2-yl)methoxy]pentanoic acidFormula:
C20H29O12NSmiles:
Cc1ncc(COC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)c(CO)c1OAglycone:
COC(=O)CC(C)(O)CC(=O)O.Cc1ncc(CO)c(CO)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.65 |
| AlogP: | -1.93 | Num_rotatable_bonds: | 10 |
| MolWt: | 475.45 | Num_heavy_atoms: | 33 |
| TPSA: | 216.33 | NumAromaticRings: | 1 |
Unique Aglycone
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
AD54324
Formula: C8H11O3N
Smiles:
Cc1ncc(CO)c(CO)c1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.38 |
| AlogP: | 0.08 | Num_rotatable_bonds: | 2 |
| MolWt: | 169.18 | Num_heavy_atoms: | 12 |
| TPSA: | 73.58 | NumAromaticRings: | 1 |
