Glycoside
GD133461
Name:
3-{[3-(acetyloxy)-5-(benzyloxy)-6-methyl-4-{[3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-5-(benzyloxy)-2-methoxy-6-methyloxan-4-yl benzoateFormula:
C70H76O16Smiles:
COC1OC(C)C(OCc2ccccc2)C(OC(=O)c2ccccc2)C1OC1OC(C)C(OCc2ccccc2)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OC(C)=OAglycone:
COCc1ccccc1.O=C(O)c1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
COC1OC(C)OC(O)C1OC1OC(C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 10 |
| HBD: | 0 | FractionCSP3: | 0.37 |
| AlogP: | 10.92 | Num_rotatable_bonds: | 27 |
| MolWt: | 1173.36 | Num_heavy_atoms: | 86 |
| TPSA: | 163.36 | 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 |
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 |
