Glycoside
GD114095
Name:
NoneFormula:
C38H30O12N2SSmiles:
O=C(OC[C@H]1O[C@@H](OC(=O)N(c2ccccc2)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1Aglycone:
COC(=O)c1ccccc1.O=C(O)N(c1ccccc1)c1ccccc1.O=C(O)c1ccccc1.O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 0 | FractionCSP3: | 0.13 |
| AlogP: | 6.45 | Num_rotatable_bonds: | 12 |
| MolWt: | 738.73 | Num_heavy_atoms: | 53 |
| TPSA: | 177.88 | NumAromaticRings: | 5 |
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 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD03914
Formula: C6H5O5NS
Smiles:
O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1| HBA: | 6 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 0.84 | Num_rotatable_bonds: | 2 |
| MolWt: | 203.17 | Num_heavy_atoms: | 13 |
| TPSA: | 97.51 | NumAromaticRings: | 1 |
AD44854
Formula: C13H11O2N
Smiles:
O=C(O)N(c1ccccc1)c1ccccc1| HBA: | 3 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 3.5 | Num_rotatable_bonds: | 2 |
| MolWt: | 213.24 | Num_heavy_atoms: | 16 |
| TPSA: | 40.54 | NumAromaticRings: | 2 |
