Glycoside
GD113231
Name:
NoneFormula:
C37H31O9N3S2Smiles:
COc1ccc(CSc2nn([C@@H]3O[C@@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c(=O)[nH]c2=S)cc1Aglycone:
COC(=O)c1ccccc1.COc1ccc(CSc2n[nH]c(=O)[nH]c2=S)cc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.19 |
| AlogP: | 5.81 | Num_rotatable_bonds: | 12 |
| MolWt: | 725.8 | Num_heavy_atoms: | 51 |
| TPSA: | 148.04 | 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 |
AD44813
Formula: C11H11O2N3S2
Smiles:
COc1ccc(CSc2n[nH]c(=O)[nH]c2=S)cc1| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 2.13 | Num_rotatable_bonds: | 4 |
| MolWt: | 281.36 | Num_heavy_atoms: | 18 |
| TPSA: | 70.77 | NumAromaticRings: | 2 |
