Glycoside
GD134791
Name:
4-(benzoyloxy)-2-[(benzoyloxy)methyl]-5-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-en-1-yl)-4-methyl-6-oxo-1,6-dihydropyrimidin-1-yl]oxolan-3-yl benzoateFormula:
C35H30O11N2Smiles:
COC(=O)C=Cc1c(C)nc(O)n(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c1=OAglycone:
COC(=O)C=Cc1c(C)nc(O)[nH]c1=O.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.2 |
| AlogP: | 3.65 | Num_rotatable_bonds: | 10 |
| MolWt: | 654.63 | Num_heavy_atoms: | 48 |
| TPSA: | 169.55 | 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 |
AD54524
Formula: C9H10O4N2
Smiles:
COC(=O)C=Cc1c(C)nc(O)[nH]c1=O| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 2 |
| MolWt: | 210.19 | Num_heavy_atoms: | 15 |
| TPSA: | 92.28 | NumAromaticRings: | 1 |
