Glycoside
GD035405
Name:
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[2-(2-hydroxypropan-2-yl)-9-methyl-7-oxo-2,3,4,7-tetrahydro-1H-benzo[7]annulen-6-yl]oxy}oxan-2-yl)methoxy]pentanoic acidFormula:
C27H38O12Smiles:
Cc1cc(=O)c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@H](O)[C@H](O)[C@H]2O)cc2c1C[C@H](C(C)(C)O)CC2Aglycone:
COC(=O)CC(C)(O)CC(=O)O.Cc1cc(=O)c(O)cc2c1CC(C(C)(C)O)CC2Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.67 |
| AlogP: | -0.42 | Num_rotatable_bonds: | 9 |
| MolWt: | 554.59 | Num_heavy_atoms: | 39 |
| TPSA: | 200.28 | 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 |
AD22402
Formula: C15H20O3
Smiles:
Cc1cc(=O)c(O)cc2c1CC(C(C)(C)O)CC2| HBA: | 3 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.53 |
| AlogP: | 1.94 | Num_rotatable_bonds: | 1 |
| MolWt: | 248.32 | Num_heavy_atoms: | 18 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
