Glycoside
GD027571
Name:
PESCAPREIN XXVIIIFormula:
C68H108O25Smiles:
CCCCCCCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)O[C@@H]3O[C@H]4[C@@H](O[C@@H](C)[C@@H](O)[C@H]4O)O[C@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)C=Cc3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1OAglycone:
CCC(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O.CCCCCCCC(=O)O.O=C(O)C=Cc1ccccc1Sugarmoiety:
CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.82 |
| AlogP: | 6.03 | Num_rotatable_bonds: | 23 |
| MolWt: | 1325.59 | Num_heavy_atoms: | 93 |
| TPSA: | 339.11 | NumAromaticRings: | 1 |
Unique Aglycone
AD00362
Formula: C9H8O2
Smiles:
O=C(O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 2 |
| MolWt: | 148.16 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00363
Formula: C5H10O2
Smiles:
CCC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01626
Formula: C28H50O10
Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O| HBA: | 10 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.96 |
| AlogP: | 2.71 | Num_rotatable_bonds: | 4 |
| MolWt: | 546.7 | Num_heavy_atoms: | 38 |
| TPSA: | 144.14 | NumAromaticRings: | 0 |
AD04095
Formula: C8H16O2
Smiles:
CCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.88 |
| AlogP: | 2.43 | Num_rotatable_bonds: | 6 |
| MolWt: | 144.21 | Num_heavy_atoms: | 10 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
