Glycoside
GD130929
Name:
3-hydroxy-5-{[3-hydroxy-1,4a,6-trimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methoxy}-3-methyl-5-oxopentanoic acidFormula:
C27H44O12Smiles:
CC1=CCC2C(C)(COC(=O)CC(C)(O)CC(=O)O)CC(O)CC2(C)C1COC1OC(CO)C(O)C(O)C1OAglycone:
CC1=CCC2C(C)(COC(=O)CC(C)(O)CC(=O)O)CC(O)CC2(C)C1COSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.85 |
| AlogP: | -0.29 | Num_rotatable_bonds: | 10 |
| MolWt: | 560.64 | Num_heavy_atoms: | 39 |
| TPSA: | 203.44 | NumAromaticRings: | 0 |
Unique Aglycone
AD53062
Formula: C21H34O7
Smiles:
CC1=CCC2C(C)(COC(=O)CC(C)(O)CC(=O)O)CC(O)CC2(C)C1CO| HBA: | 7 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.81 |
| AlogP: | 1.89 | Num_rotatable_bonds: | 7 |
| MolWt: | 398.5 | Num_heavy_atoms: | 28 |
| TPSA: | 124.29 | NumAromaticRings: | 0 |
