Glycoside
GD117713
Name:
Oleanolic Acid 3Beta-O-Alpha-L-Arabinopyranosyl-(1-2)-Beta-Dglucuronopyra+Formula:
C45H72O13Smiles:
CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)C)C(OC2OCC(O)C(O)C2O)C(O)C1OAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.CCCCOC=OSugarmoiety:
OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.91 |
| AlogP: | 4.87 | Num_rotatable_bonds: | 9 |
| MolWt: | 821.06 | Num_heavy_atoms: | 58 |
| TPSA: | 201.67 | 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 |
AD01542
Formula: C5H10O2
Smiles:
CCCCOC=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.8 |
| AlogP: | 0.96 | Num_rotatable_bonds: | 4 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
