Glycoside
GD000691
Name:
NoneFormula:
C96H106O17Smiles:
CCCCCCCOc1ccc(C(=O)OC[C@@H]2O[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc(OCCCCCCC)cc4OCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(OCc2ccccc2)c1Aglycone:
CCCCCCCOc1ccc(C(=O)OC)c(OCc2ccccc2)c1.CCCCCCCOc1ccc(C(=O)OC)c(OCc2ccccc2)c1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 12 |
| HBD: | 0 | FractionCSP3: | 0.35 |
| AlogP: | 19.54 | Num_rotatable_bonds: | 46 |
| MolWt: | 1531.89 | Num_heavy_atoms: | 113 |
| TPSA: | 172.59 | NumAromaticRings: | 10 |
Unique Aglycone
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 |
AD00744
Formula: C22H28O4
Smiles:
CCCCCCCOc1ccc(C(=O)OC)c(OCc2ccccc2)c1| HBA: | 4 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.41 |
| AlogP: | 5.4 | Num_rotatable_bonds: | 11 |
| MolWt: | 356.46 | Num_heavy_atoms: | 26 |
| TPSA: | 44.76 | NumAromaticRings: | 2 |
