Glycoside
GD007538
Name:
NoneFormula:
C44H39O17N3SSmiles:
O=C(NSOC[C@@H]1OC(n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1Aglycone:
COC(=O)c1ccccc1.COSNC(=O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.25 |
| AlogP: | 2.72 | Num_rotatable_bonds: | 15 |
| MolWt: | 913.87 | Num_heavy_atoms: | 65 |
| TPSA: | 266.54 | 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 |
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 |
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 |
AD06123
Formula: C2H5O3NS
Smiles:
COSNC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 0.46 | Num_rotatable_bonds: | 2 |
| MolWt: | 123.13 | Num_heavy_atoms: | 7 |
| TPSA: | 58.56 | NumAromaticRings: | 0 |
