Glycoside
GD133031
Name:
(hexahydro-1H-pyrrolizin-1-yl)methyl 4-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,5-bis(3-methylbut-2-en-1-yl)benzoateFormula:
C36H53O12NSmiles:
CC(C)=CCc1cc(C(=O)OCC2CCN3CCCC23)cc(CC=C(C)C)c1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C1OAglycone:
CC(C)=CCc1cc(C(=O)OCC2CCN3CCCC23)cc(CC=C(C)C)c1OSugarmoiety:
OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.69 |
| AlogP: | 0.99 | Num_rotatable_bonds: | 13 |
| MolWt: | 691.82 | Num_heavy_atoms: | 49 |
| TPSA: | 187.84 | NumAromaticRings: | 1 |
Unique Aglycone
AD47926
Formula: C25H35O3N
Smiles:
CC(C)=CCc1cc(C(=O)OCC2CCN3CCCC23)cc(CC=C(C)C)c1O| HBA: | 4 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.56 |
| AlogP: | 5.05 | Num_rotatable_bonds: | 7 |
| MolWt: | 397.56 | Num_heavy_atoms: | 29 |
| TPSA: | 49.77 | NumAromaticRings: | 1 |
