Glycoside
GD124295
Name:
3-oxo-3-{[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-{[3-(4-hydroxyphenyl)-4-oxo-6-(propan-2-yl)-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acidFormula:
C32H38O13Smiles:
CC(C)CC(O)C1(O)C(O)C(COC(=O)CC(=O)O)OC(Oc2cc3occ(-c4ccc(O)cc4)c(=O)c3cc2C(C)C)C1OAglycone:
CC(C)CCO.CC(C)c1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O.COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.47 |
| AlogP: | 2.27 | Num_rotatable_bonds: | 11 |
| MolWt: | 630.64 | Num_heavy_atoms: | 45 |
| TPSA: | 213.42 | NumAromaticRings: | 3 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD22273
Formula: C5H12O
Smiles:
CC(C)CCO| HBA: | 1 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 1.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 88.15 | Num_heavy_atoms: | 6 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
AD50204
Formula: C18H16O4
Smiles:
CC(C)c1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.17 |
| AlogP: | 3.99 | Num_rotatable_bonds: | 2 |
| MolWt: | 296.32 | Num_heavy_atoms: | 22 |
| TPSA: | 70.67 | NumAromaticRings: | 3 |
