Glycoside
GD134078
Name:
Isoscutellarein 4'-Methyl Ether 8-(2'',4''-Disulfatoglucuronide)Formula:
C22H20O18S2Smiles:
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(OC4OC(C(=O)O)C(OS(=O)(=O)O)C(O)C4OS(=O)(=O)O)c3o2)cc1Aglycone:
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O)c3o2)cc1.O=S(=O)(O)O.O=S(=O)(O)OSugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.27 |
| AlogP: | -0.19 | Num_rotatable_bonds: | 9 |
| MolWt: | 636.52 | Num_heavy_atoms: | 42 |
| TPSA: | 283.09 | 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 |
AD51377
Formula: C16H12O6
Smiles:
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(O)c3o2)cc1| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.06 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 2 |
| MolWt: | 300.27 | Num_heavy_atoms: | 22 |
| TPSA: | 100.13 | NumAromaticRings: | 3 |
