Glycoside
GD131231
Name:
1,1',3,4',5,8,8'-heptahydroxy-6'-methoxy-7-(1,3,6,7-tetrahydroxy-9-oxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-xanthen-4-yl)-9H,9'H-[2,2'-bixanthene]-9,9'-dioneFormula:
C46H32O24Smiles:
COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc5oc6c(O)cc(-c7c(O)c(OC8OC(CO)C(O)C(O)C8O)c(O)c8c(=O)c9cc(O)c(O)cc9oc78)c(O)c6c(=O)c5c4O)cc(O)c3oc2c1Aglycone:
COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc5oc6c(O)cc(-c7c(O)c(O)c(O)c8c(=O)c9cc(O)c(O)cc9oc78)c(O)c6c(=O)c5c4O)cc(O)c3oc2c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 10 |
| HBD: | 15 | FractionCSP3: | 0.15 |
| AlogP: | 2.75 | Num_rotatable_bonds: | 6 |
| MolWt: | 968.74 | Num_heavy_atoms: | 70 |
| TPSA: | 421.77 | NumAromaticRings: | 9 |
Unique Aglycone
AD53175
Formula: C40H22O19
Smiles:
COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc5oc6c(O)cc(-c7c(O)c(O)c(O)c8c(=O)c9cc(O)c(O)cc9oc78)c(O)c6c(=O)c5c4O)cc(O)c3oc2c1| HBA: | 19 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.03 |
| AlogP: | 5.28 | Num_rotatable_bonds: | 3 |
| MolWt: | 806.6 | Num_heavy_atoms: | 59 |
| TPSA: | 342.62 | NumAromaticRings: | 9 |
