Glycoside
GD140179
Name:
6-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl]oxy}-3,5-dihydroxy-4-(sulfooxy)oxane-2-carboxylic acidFormula:
C21H18O17SSmiles:
O=C(O)C1OC(Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)C(O)C(OS(=O)(=O)O)C1OAglycone:
O=S(=O)(O)O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.24 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 6 |
| MolWt: | 574.43 | Num_heavy_atoms: | 39 |
| TPSA: | 291.18 | NumAromaticRings: | 3 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD12075
Formula: C15H10O8
Smiles:
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12| HBA: | 8 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.0 |
| AlogP: | 1.69 | Num_rotatable_bonds: | 1 |
| MolWt: | 318.24 | Num_heavy_atoms: | 23 |
| TPSA: | 151.59 | NumAromaticRings: | 3 |
