Glycoside
GD027878
Name:
PURGINOSIDE IIIFormula:
C72H116O25Smiles:
CCCCCCCCCC(=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]3[C@H]2O)O[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](CC(=O)C=Cc3ccccc3)[C@H](OC(=O)CCCCC)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OAglycone:
CC(=O)C=Cc1ccccc1.CCCCCC(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)C2O.CCCCCCCCCC(=O)OSugarmoiety:
CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.83 |
| AlogP: | 6.99 | Num_rotatable_bonds: | 29 |
| MolWt: | 1381.7 | Num_heavy_atoms: | 97 |
| TPSA: | 350.11 | NumAromaticRings: | 1 |
Unique Aglycone
AD00130
Formula: C6H12O2
Smiles:
CCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 1.65 | Num_rotatable_bonds: | 4 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01035
Formula: C28H50O10
Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)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 |
AD01332
Formula: C10H20O2
Smiles:
CCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.9 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 172.27 | Num_heavy_atoms: | 12 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD02337
Formula: C10H10O
Smiles:
CC(=O)C=Cc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.1 |
| AlogP: | 2.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 146.19 | Num_heavy_atoms: | 11 |
| TPSA: | 17.07 | NumAromaticRings: | 1 |
