Glycoside
GD109858
Name:
NoneFormula:
C32H24O10N6SSmiles:
O=C(OC[C@@H]1O[C@H](n2ncc(Sc3n[nH]c(=O)[nH]c3=O)nc2=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1Aglycone:
COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=c1nc(Sc2n[nH]c(=O)[nH]c2=O)cn[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.16 |
| AlogP: | 1.77 | Num_rotatable_bonds: | 10 |
| MolWt: | 684.64 | Num_heavy_atoms: | 49 |
| TPSA: | 214.52 | 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 |
AD44581
Formula: C6H4O3N6S
Smiles:
O=c1nc(Sc2n[nH]c(=O)[nH]c2=O)cn[nH]1| HBA: | 9 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -1.91 | Num_rotatable_bonds: | 2 |
| MolWt: | 240.2 | Num_heavy_atoms: | 16 |
| TPSA: | 137.25 | NumAromaticRings: | 2 |
