Glycoside
GD139288
Name:
4-(benzyloxy)-2-{[4-(benzyloxy)-6-{[4-(benzyloxy)-2-[(benzyloxy)methyl]-5-(4-methylbenzoyloxy)-6-(methylsulfanyl)oxan-3-yl]oxy}-2-[(benzyloxy)methyl]-5-(4-methylbenzoyloxy)oxan-3-yl]oxy}-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl 4-methylbenzoateFormula:
C85H88O18SSmiles:
CSC1OC(COCc2ccccc2)C(OC2OC(COCc3ccccc3)C(OC3OC(COCc4ccccc4)C(O)C(OCc4ccccc4)C3OC(=O)c3ccc(C)cc3)C(OCc3ccccc3)C2OC(=O)c2ccc(C)cc2)C(OCc2ccccc2)C1OC(=O)c1ccc(C)cc1Aglycone:
COCc1ccccc1.COCc1ccccc1.COCc1ccccc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
CSC1OC(O)C(OC2OC(O)C(OC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 12 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | 13.66 | Num_rotatable_bonds: | 32 |
| MolWt: | 1429.69 | Num_heavy_atoms: | 104 |
| TPSA: | 200.66 | NumAromaticRings: | 9 |
Unique Aglycone
AD00042
Formula: C8H10O
Smiles:
COCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD00492
Formula: C8H8O2
Smiles:
Cc1ccc(C(=O)O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.69 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
