Glycoside
GD114422
Name:
1,3,9,22-Tetrahydroxy-12-Oleanen-28-Oic Acid; (1α,3β,9α,22α)-Form, 3-O-β-D-GlucopyranosideFormula:
C36H58O11Smiles:
CC1(C)CC(O)C2(C(=O)O)CCC3(C)C(=CCC4(O)C5(C)C(O)CC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1Aglycone:
CC1(C)CC(O)C2(C(=O)O)CCC3(C)C(=CCC4(O)C5(C)C(O)CC(O)C(C)(C)C5CCC34C)C2C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.92 |
| AlogP: | 2.11 | Num_rotatable_bonds: | 4 |
| MolWt: | 666.85 | Num_heavy_atoms: | 47 |
| TPSA: | 197.37 | NumAromaticRings: | 0 |
Unique Aglycone
AD45048
Formula: C30H48O6
Smiles:
CC1(C)CC(O)C2(C(=O)O)CCC3(C)C(=CCC4(O)C5(C)C(O)CC(O)C(C)(C)C5CCC34C)C2C1| HBA: | 6 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.9 |
| AlogP: | 4.29 | Num_rotatable_bonds: | 1 |
| MolWt: | 504.71 | Num_heavy_atoms: | 36 |
| TPSA: | 118.22 | NumAromaticRings: | 0 |
