Glycoside
GD017287
Name:
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[9-methyl-7-oxo-2-(prop-1-en-2-yl)-2,3,4,7-tetrahydro-1H-benzo[7]annulen-6-yl]oxy}oxan-2-yl)methoxy]pentanoic acidFormula:
C27H36O11Smiles:
C=C(C)[C@@H]1CCc2cc(O[C@@H]3O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@H](O)[C@H](O)[C@H]3O)c(=O)cc(C)c2C1Aglycone:
C=C(C)C1CCc2cc(O)c(=O)cc(C)c2C1.COC(=O)CC(C)(O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.59 |
| AlogP: | 0.38 | Num_rotatable_bonds: | 9 |
| MolWt: | 536.57 | Num_heavy_atoms: | 38 |
| TPSA: | 180.05 | 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 |
AD12350
Formula: C15H18O2
Smiles:
C=C(C)C1CCc2cc(O)c(=O)cc(C)c2C1| HBA: | 2 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 2.74 | Num_rotatable_bonds: | 1 |
| MolWt: | 230.31 | Num_heavy_atoms: | 17 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
