Glycoside
GD156009
Name:
1,1',3,4',5,6',8'-heptahydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7'-(1,4,8-trihydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)-6,7,8,9-tetrahydro-5H,9'H-[2,2'-bixanthene]-9,9'-dioneFormula:
C46H36O23Smiles:
COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc5oc6c(O)cc(-c7c(O)cc8oc9c(c(=O)c8c7O)C(OC7OC(CO)C(O)C(O)C7O)CCC9O)c(O)c6c(=O)c5c4O)cc(O)c3oc2c1Aglycone:
COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc5oc6c(O)cc(-c7c(O)cc8oc9c(c(=O)c8c7O)C(O)CCC9O)c(O)c6c(=O)c5c4O)cc(O)c3oc2c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 10 |
| HBD: | 14 | FractionCSP3: | 0.24 |
| AlogP: | 2.69 | Num_rotatable_bonds: | 6 |
| MolWt: | 956.77 | Num_heavy_atoms: | 69 |
| TPSA: | 401.54 | NumAromaticRings: | 8 |
Unique Aglycone
AD61817
Formula: C40H26O18
Smiles:
COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc5oc6c(O)cc(-c7c(O)cc8oc9c(c(=O)c8c7O)C(O)CCC9O)c(O)c6c(=O)c5c4O)cc(O)c3oc2c1| HBA: | 18 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.12 |
| AlogP: | 4.87 | Num_rotatable_bonds: | 3 |
| MolWt: | 794.63 | Num_heavy_atoms: | 58 |
| TPSA: | 322.39 | NumAromaticRings: | 8 |
