Glycoside
GD012117
Name:
NoneFormula:
C44H47O15N3SSmiles:
O=C(NS(=O)(=O)OC[C@@H]1OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1Aglycone:
COCc1ccccc1.COS(=O)(=O)NC(=O)O.O=c1cc[nH]c(=O)[nH]1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.34 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 19 |
| MolWt: | 889.93 | Num_heavy_atoms: | 63 |
| TPSA: | 232.4 | NumAromaticRings: | 5 |
Unique Aglycone
AD00042
Formula: C8H10O
Smiles:
COCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD00106
Formula: C4H4O2N2
Smiles:
O=c1cc[nH]c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.94 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD06710
Formula: C2H5O5NS
Smiles:
COS(=O)(=O)NC(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -0.85 | Num_rotatable_bonds: | 2 |
| MolWt: | 155.13 | Num_heavy_atoms: | 9 |
| TPSA: | 92.7 | NumAromaticRings: | 0 |
