Glycoside
GD152070
Name:
methyl 4-{2-[(3,7-dimethyl-8-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-6-en-1-yl)oxy]-2-oxoethyl}-3-ethylidene-2-({6-[({2-[3-ethylidene-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3,4-dihydro-2H-pyran-5-carboxylateFormula:
C50H72O28Smiles:
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(OC2OC=C(C(=O)OC)C(CC(=O)OCCC(C)CCC=C(C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2=CC)C(O)C(O)C1OAglycone:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OC.CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OCCC(C)CCC=C(C)C(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.7 |
| AlogP: | -3.46 | Num_rotatable_bonds: | 22 |
| MolWt: | 1121.1 | Num_heavy_atoms: | 78 |
| TPSA: | 418.64 | NumAromaticRings: | 0 |
Unique Aglycone
AD02763
Formula: C12H16O6
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OC| HBA: | 6 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 256.25 | Num_heavy_atoms: | 18 |
| TPSA: | 82.06 | NumAromaticRings: | 0 |
AD46508
Formula: C21H30O8
Smiles:
CC=C1C(O)OC=C(C(=O)OC)C1CC(=O)OCCC(C)CCC=C(C)C(=O)O| HBA: | 8 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.57 |
| AlogP: | 2.73 | Num_rotatable_bonds: | 10 |
| MolWt: | 410.46 | Num_heavy_atoms: | 29 |
| TPSA: | 119.36 | NumAromaticRings: | 0 |
