Glycoside
GD132817
Name:
5'-[(6-{[(carboxycarbonyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylic acidFormula:
C44H40O22Smiles:
O=C(O)C(=O)OCC1OC(Oc2cccc3c2C(=O)c2c(O)cc(CO)cc2C3C2c3cc(C(=O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc32)C(O)C(O)C1OAglycone:
COC(=O)C(=O)O.O=C(O)c1cc(O)c2c(c1)C(C1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cccc(O)c1C2=OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.34 |
| AlogP: | -1.67 | Num_rotatable_bonds: | 10 |
| MolWt: | 920.78 | Num_heavy_atoms: | 66 |
| TPSA: | 374.26 | NumAromaticRings: | 4 |
Unique Aglycone
AD48494
Formula: C3H4O4
Smiles:
COC(=O)C(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | -0.76 | Num_rotatable_bonds: | 0 |
| MolWt: | 104.06 | Num_heavy_atoms: | 7 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD53767
Formula: C30H20O9
Smiles:
O=C(O)c1cc(O)c2c(c1)C(C1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cccc(O)c1C2=O| HBA: | 9 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.1 |
| AlogP: | 3.75 | Num_rotatable_bonds: | 3 |
| MolWt: | 524.48 | Num_heavy_atoms: | 39 |
| TPSA: | 172.59 | NumAromaticRings: | 4 |
