Glycoside
GD152303
Name:
3-{[6-({6-[(6,9-dihydroxy-3-methoxy-6-methyl-8-oxo-5,6,7,8-tetrahydroanthracen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acidFormula:
C31H38O18Smiles:
COc1cc(OC2OC(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(O)C(O)C2O)c2c(O)c3c(cc2c1)CC(C)(O)CC3=OAglycone:
COC(=O)CC(=O)O.COc1cc(O)c2c(O)c3c(cc2c1)CC(C)(O)CC3=OSugarmoiety:
OC1OC(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.58 |
| AlogP: | -2.54 | Num_rotatable_bonds: | 10 |
| MolWt: | 698.63 | Num_heavy_atoms: | 49 |
| TPSA: | 288.66 | NumAromaticRings: | 2 |
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 |
AD56956
Formula: C16H16O5
Smiles:
COc1cc(O)c2c(O)c3c(cc2c1)CC(C)(O)CC3=O| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.31 |
| AlogP: | 2.14 | Num_rotatable_bonds: | 1 |
| MolWt: | 288.3 | Num_heavy_atoms: | 21 |
| TPSA: | 86.99 | NumAromaticRings: | 2 |
