Glycoside
GD140583
Name:
8-[(6-{[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-6-(ethylamino)-3,4-dihydro-2H-1-benzopyran-5-carboxylic acidFormula:
C34H39O14NSmiles:
CCNc1cc(OC2OC(COC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)C(O)C(O)C2O)c2c(c1C(=O)O)CCCO2Aglycone:
CCNc1cc(O)c2c(c1C(=O)O)CCCO2.COC(=O)c1cc(OC)c(O)c(OCCc2ccccc2)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.41 |
| AlogP: | 2.23 | Num_rotatable_bonds: | 13 |
| MolWt: | 685.68 | Num_heavy_atoms: | 49 |
| TPSA: | 222.93 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD47588
Formula: C17H18O6
Smiles:
COC(=O)c1cc(OC)c(O)c(OCCc2ccccc2)c1O| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.24 |
| AlogP: | 2.51 | Num_rotatable_bonds: | 6 |
| MolWt: | 318.32 | Num_heavy_atoms: | 23 |
| TPSA: | 85.22 | NumAromaticRings: | 2 |
