Glycoside
GD118492
Name:
2-[4-(benzyloxy)-6-[(benzyloxy)methyl]-2-{[4,6-bis(benzyloxy)-2-[(benzyloxy)methyl]-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxan-3-yl]oxy}-5-{[3,5-bis(benzyloxy)-4-(prop-2-en-1-yloxy)-6-[(prop-2-en-1-yloxy)methyl]oxan-2-yl]oxy}oxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dioneFormula:
C89H88O18N2Smiles:
C=CCOCC1OC(OC2C(COCc3ccccc3)OC(OC3C(COCc4ccccc4)OC(OCc4ccccc4)C(N4C(=O)c5ccccc5C4=O)C3OCc3ccccc3)C(N3C(=O)c4ccccc4C3=O)C2OCc2ccccc2)C(OCc2ccccc2)C(OCC=C)C1OCc1ccccc1Aglycone:
C=CCOC.COCc1ccccc1.COCc1ccccc1.O=C1NC(=O)c2ccccc21.O=C1NC(=O)c2ccccc21.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
C=CCOC1C(O)C(O)OC(OC2C(O)OC(OC3C(O)OC(O)C(O)C3O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 14 |
| HBD: | 0 | FractionCSP3: | 0.3 |
| AlogP: | 13.03 | Num_rotatable_bonds: | 36 |
| MolWt: | 1473.68 | Num_heavy_atoms: | 109 |
| TPSA: | 203.98 | 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 |
AD03368
Formula: C8H5O2N
Smiles:
O=C1NC(=O)c2ccccc21| HBA: | 3 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 0 |
| MolWt: | 147.13 | Num_heavy_atoms: | 11 |
| TPSA: | 46.17 | NumAromaticRings: | 1 |
AD18372
Formula: C4H8O
Smiles:
C=CCOC| HBA: | 1 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.5 |
| AlogP: | 0.82 | Num_rotatable_bonds: | 2 |
| MolWt: | 72.11 | Num_heavy_atoms: | 5 |
| TPSA: | 9.23 | NumAromaticRings: | 0 |
