Glycoside
GD117009
Name:
6-[(6-{[2,4-dihydroxy-5-methoxy-3-(2-phenylethoxy)benzoyloxy](hydroxy)methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-(1-hydroxy-2-methylpropyl)-2-methyl-7-[(N'-methylcarbamimidamido)methoxy]-2,3,4,5-tetrahydro-1H-1-benzazepine-9-carboxylic acidFormula:
C41H54O16N4Smiles:
CNC(=N)NCOc1cc(C(=O)O)c2c(c1OC1OC(C(O)OC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)C(O)C(O)C1O)CCC(C(O)C(C)C)C(C)N2Aglycone:
CNC(=N)NCOc1cc(C(=O)O)c2c(c1O)CCC(C(O)C(C)C)C(C)N2.COc1cc(C(=O)OCO)c(O)c(OCCc2ccccc2)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.49 |
| AlogP: | 1.25 | Num_rotatable_bonds: | 16 |
| MolWt: | 858.9 | Num_heavy_atoms: | 61 |
| TPSA: | 311.3 | NumAromaticRings: | 3 |
Unique Aglycone
AD46138
Formula: C17H18O7
Smiles:
COc1cc(C(=O)OCO)c(O)c(OCCc2ccccc2)c1O| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.24 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 7 |
| MolWt: | 334.32 | Num_heavy_atoms: | 24 |
| TPSA: | 105.45 | NumAromaticRings: | 2 |
AD46582
Formula: C19H30O5N4
Smiles:
CNC(=N)NCOc1cc(C(=O)O)c2c(c1O)CCC(C(O)C(C)C)C(C)N2| HBA: | 9 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.58 |
| AlogP: | 1.55 | Num_rotatable_bonds: | 6 |
| MolWt: | 394.47 | Num_heavy_atoms: | 28 |
| TPSA: | 146.93 | NumAromaticRings: | 1 |
