Glycoside
GD112393
Name:
NoneFormula:
C37H37O11N3SSmiles:
CCCC[C@H](Sc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O)C(=O)OCCAglycone:
CCCCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)OCC.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.32 |
| AlogP: | 4.35 | Num_rotatable_bonds: | 15 |
| MolWt: | 731.78 | Num_heavy_atoms: | 52 |
| TPSA: | 182.18 | NumAromaticRings: | 4 |
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 |
AD44769
Formula: C11H17O4N3S
Smiles:
CCCCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)OCC| HBA: | 7 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.64 |
| AlogP: | 0.67 | Num_rotatable_bonds: | 7 |
| MolWt: | 287.34 | Num_heavy_atoms: | 19 |
| TPSA: | 104.91 | NumAromaticRings: | 1 |
