Glycoside
GD116179
Name:
Oleanolic Acid Bisdesmosides; Tetraglycosides, 3-O-[α-L-Rhamnopyranosyl-(1->4)-β-D-Glucopyranosyl-(1->4)-β-D-Glucuronopyranoside], 28-O-β-D-Galactopyranosyl EsterFormula:
C54H86O23Smiles:
CC1OC(OC2C(CO)OC(OC3C(C(=O)O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC56C)C4(C)C)C(O)C3O)C(O)C2O)C(O)C(O)C1OAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1Sugarmoiety:
CC1OC(OC2C(CO)OC(OC3C(C(=O)O)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 9 |
| HBD: | 13 | FractionCSP3: | 0.93 |
| AlogP: | -0.92 | Num_rotatable_bonds: | 11 |
| MolWt: | 1103.26 | Num_heavy_atoms: | 77 |
| TPSA: | 370.97 | NumAromaticRings: | 0 |
Unique Aglycone
AD00086
Formula: C30H48O3
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.71 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
Sugarmoiety
SD04803
CC1OC(OC2C(CO)OC(OC3C(C(=O)O)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O