Glycoside
GD117514
Name:
3-({6-[(1,8-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acidFormula:
C24H22O13Smiles:
Cc1cc2c(c(O)c1OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)C(=O)c1c(O)cccc1C2=OAglycone:
COC(=O)CC(=O)O.Cc1cc2c(c(O)c1O)C(=O)c1c(O)cccc1C2=OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.33 |
| AlogP: | -0.61 | Num_rotatable_bonds: | 6 |
| MolWt: | 518.43 | Num_heavy_atoms: | 37 |
| TPSA: | 217.35 | 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 |
AD46860
Formula: C15H10O5
Smiles:
Cc1cc2c(c(O)c1O)C(=O)c1c(O)cccc1C2=O| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.07 |
| AlogP: | 1.89 | Num_rotatable_bonds: | 0 |
| MolWt: | 270.24 | Num_heavy_atoms: | 20 |
| TPSA: | 94.83 | NumAromaticRings: | 2 |
