Glycoside
GD114092
Name:
NoneFormula:
C47H42O10SSmiles:
CO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1Aglycone:
COC(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
COC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 7 |
| HBD: | 0 | FractionCSP3: | 0.19 |
| AlogP: | 7.9 | Num_rotatable_bonds: | 14 |
| MolWt: | 798.91 | Num_heavy_atoms: | 58 |
| TPSA: | 123.66 | NumAromaticRings: | 6 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00419
Formula: C7H8O3S
Smiles:
Cc1ccc(S(=O)(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.24 | Num_rotatable_bonds: | 1 |
| MolWt: | 172.21 | Num_heavy_atoms: | 11 |
| TPSA: | 54.37 | NumAromaticRings: | 1 |
AD01054
Formula: C20H18O
Smiles:
COC(c1ccccc1)(c1ccccc1)c1ccccc1| HBA: | 1 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.1 |
| AlogP: | 4.62 | Num_rotatable_bonds: | 4 |
| MolWt: | 274.36 | Num_heavy_atoms: | 21 |
| TPSA: | 9.23 | NumAromaticRings: | 3 |
