Glycoside
GD004246
Name:
NoneFormula:
C44H33O10N3Smiles:
O=C(OC[C@@H]1O[C@H](n2cc(COc3ccc4c(-c5ccccc5)cc(=O)oc4c3)nn2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1Aglycone:
COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=c1cc(-c2ccccc2)c2ccc(OCC3=C[N]N=N3)cc2o1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 8 |
| HBD: | 0 | FractionCSP3: | 0.14 |
| AlogP: | 6.84 | Num_rotatable_bonds: | 12 |
| MolWt: | 763.76 | Num_heavy_atoms: | 57 |
| TPSA: | 158.28 | NumAromaticRings: | 7 |
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 |
AD03736
Formula: C18H12O3N3
Smiles:
O=c1cc(-c2ccccc2)c2ccc(OCC3=C[N]N=N3)cc2o1| HBA: | 6 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.06 |
| AlogP: | 3.67 | Num_rotatable_bonds: | 4 |
| MolWt: | 318.31 | Num_heavy_atoms: | 24 |
| TPSA: | 78.26 | NumAromaticRings: | 3 |
