Glycoside
GD131612
Name:
3,5,25-Trihydroxy-12-Oleanene-23,28-Dioic Acid; (3α,5α)-Form, 3-O-β-D-GlucopyranosideFormula:
C36H56O12Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CCC3(O)C4(CO)CCC(OC4OC(CO)C(O)C(O)C4O)C3(C)C(=O)O)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CCC3(O)C4(CO)CCC(O)C3(C)C(=O)O)C2C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.89 |
| AlogP: | 2.21 | Num_rotatable_bonds: | 6 |
| MolWt: | 680.83 | Num_heavy_atoms: | 48 |
| TPSA: | 214.44 | NumAromaticRings: | 0 |
Unique Aglycone
AD53307
Formula: C30H46O7
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CCC3(O)C4(CO)CCC(O)C3(C)C(=O)O)C2C1| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.87 |
| AlogP: | 4.39 | Num_rotatable_bonds: | 3 |
| MolWt: | 518.69 | Num_heavy_atoms: | 37 |
| TPSA: | 135.29 | NumAromaticRings: | 0 |
