Glycoside
GD151991
Name:
Physenoside S3Formula:
C63H102O30Smiles:
CC1OC(OC2C(O)C(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(OC8OC(CO)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)OCC(O)C3OC3OCC(O)C(O)C3O)OC(C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1OAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
CC1OC(OC2C(O)C(OC3C(O)OCC(O)C3OC3OCC(O)C(O)C3O)OC(C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 11 |
| HBD: | 17 | FractionCSP3: | 0.95 |
| AlogP: | -4.47 | Num_rotatable_bonds: | 14 |
| MolWt: | 1339.48 | Num_heavy_atoms: | 93 |
| TPSA: | 471.74 | NumAromaticRings: | 0 |
Unique Aglycone
AD00478
Formula: C30H48O5
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 5 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.9 |
| AlogP: | 5.18 | Num_rotatable_bonds: | 2 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 97.99 | NumAromaticRings: | 0 |
Sugarmoiety
SD09967
CC1OC(OC2C(O)C(OC3C(O)OCC(O)C3OC3OCC(O)C(O)C3O)OC(C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O