Glycoside
GD129453
Name:
4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{4-[3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}oxolan-3-yl benzoateFormula:
C57H48O16N4Smiles:
CN(C)c1nn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)n(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c1=OAglycone:
CN(C)c1n[nH]c(=O)[nH]c1=O.COC(=O)c1ccccc1.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)O1.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 9 |
| HBD: | 0 | FractionCSP3: | 0.21 |
| AlogP: | 5.88 | Num_rotatable_bonds: | 17 |
| MolWt: | 1045.02 | Num_heavy_atoms: | 77 |
| TPSA: | 236.39 | 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 |
AD40407
Formula: C5H8O2N4
Smiles:
CN(C)c1n[nH]c(=O)[nH]c1=O| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.4 |
| AlogP: | -1.48 | Num_rotatable_bonds: | 1 |
| MolWt: | 156.14 | Num_heavy_atoms: | 11 |
| TPSA: | 81.85 | NumAromaticRings: | 1 |
