Glycoside
GD118723
Name:
6-(ethylamino)-8-{[6-({3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyloxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-5-carboxylic acidFormula:
C36H43O14NSmiles:
CCNc1cc(OC2OC(COC(=O)c3cc(OC)c(O)c(OCCc4cccc(CC)c4)c3O)C(O)C(O)C2O)c2c(c1C(=O)O)CCCO2Aglycone:
CCNc1cc(O)c2c(c1C(=O)O)CCCO2.CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OC)c2O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.44 |
| AlogP: | 2.79 | Num_rotatable_bonds: | 14 |
| MolWt: | 713.73 | Num_heavy_atoms: | 51 |
| TPSA: | 222.93 | NumAromaticRings: | 3 |
Unique Aglycone
AD45836
Formula: C19H22O6
Smiles:
CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OC)c2O)c1| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.32 |
| AlogP: | 3.08 | Num_rotatable_bonds: | 7 |
| MolWt: | 346.38 | Num_heavy_atoms: | 25 |
| TPSA: | 85.22 | NumAromaticRings: | 2 |
AD47497
Formula: C12H15O4N
Smiles:
CCNc1cc(O)c2c(c1C(=O)O)CCCO2| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.42 |
| AlogP: | 1.85 | Num_rotatable_bonds: | 3 |
| MolWt: | 237.25 | Num_heavy_atoms: | 17 |
| TPSA: | 78.79 | NumAromaticRings: | 1 |
