Glycoside
GD135007
Name:
1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-(octadeca-9,12,15-trienoyloxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(hexadecanoyloxy)propan-2-yl octadeca-9,12,15-trienoateFormula:
C67H114O16Smiles:
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(OC(=O)CCCCCCCC=CCC=CCC=CCC)C2O)C(O)C(O)C1OAglycone:
CCC=CCC=CCC=CCCCCCCCC(=O)O.CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.78 |
| AlogP: | 12.29 | Num_rotatable_bonds: | 51 |
| MolWt: | 1175.63 | Num_heavy_atoms: | 83 |
| TPSA: | 237.2 | NumAromaticRings: | 0 |
Unique Aglycone
AD08126
Formula: C37H66O5
Smiles:
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.78 |
| AlogP: | 10.5 | Num_rotatable_bonds: | 31 |
| MolWt: | 590.93 | Num_heavy_atoms: | 42 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
AD20551
Formula: C18H30O2
Smiles:
CCC=CCC=CCC=CCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.61 |
| AlogP: | 5.66 | Num_rotatable_bonds: | 13 |
| MolWt: | 278.44 | Num_heavy_atoms: | 20 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
