Glycoside
GD112389
Name:
NoneFormula:
C36H29O9N3SSmiles:
O=C(OC[C@@H]1O[C@@H](n2nc(SCc3ccccc3)c(=O)[nH]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1Aglycone:
COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=c1[nH]nc(SCc2ccccc2)c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.17 |
| AlogP: | 4.43 | Num_rotatable_bonds: | 11 |
| MolWt: | 679.71 | Num_heavy_atoms: | 49 |
| TPSA: | 155.88 | 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 |
AD30348
Formula: C10H9O2N3S
Smiles:
O=c1[nH]nc(SCc2ccccc2)c(=O)[nH]1| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 0.75 | Num_rotatable_bonds: | 3 |
| MolWt: | 235.27 | Num_heavy_atoms: | 16 |
| TPSA: | 78.61 | NumAromaticRings: | 2 |
