Glycoside
GD022911
Name:
1-{[4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7-methylidene-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acidFormula:
C23H26O12Smiles:
C=C1[C@@H]2[C@H](C[C@H]1O)C(C(=O)O)=CO[C@@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(O)cc1Aglycone:
C=C1C(O)CC2C(C(=O)O)=COC(O)C12.O=C(O)c1ccc(O)cc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.48 |
| AlogP: | -0.75 | Num_rotatable_bonds: | 6 |
| MolWt: | 494.45 | Num_heavy_atoms: | 35 |
| TPSA: | 192.44 | NumAromaticRings: | 1 |
Unique Aglycone
AD02360
Formula: C7H6O3
Smiles:
O=C(O)c1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.09 | Num_rotatable_bonds: | 1 |
| MolWt: | 138.12 | Num_heavy_atoms: | 10 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD10207
Formula: C10H12O5
Smiles:
C=C1C(O)CC2C(C(=O)O)=COC(O)C12| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 1 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
