Glycoside
GD140331
Name:
6-[2-(6-aminopiperidin-1-ium-3-yl)ethyl]-1-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-8-hydroxy-4-(hydroxymethyl)-7-({[iminiumyl(methylamino)methyl]amino}methyl)-3-methoxy-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C39H48O11N7Smiles:
CNC(=N)NCc1c(CCc2ccc([NH3+])nc2)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CCC4=C[C+](N)[NH2+]C=C4)C(O)C3O)cc(OC)c(CO)c1C2=OAglycone:
CCC1=C[C+](N)[NH2+]C=C1.CNC(=N)NCc1c(CCc2ccc([NH3+])nc2)cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 16 | FractionCSP3: | 0.36 |
| AlogP: | -2.24 | Num_rotatable_bonds: | 13 |
| MolWt: | 790.85 | Num_heavy_atoms: | 57 |
| TPSA: | 314.28 | NumAromaticRings: | 3 |
Unique Aglycone
AD47207
Formula: C7H12N2
Smiles:
CCC1=C[C+](N)[NH2+]C=C1| HBA: | 2 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.29 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 1 |
| MolWt: | 124.19 | Num_heavy_atoms: | 9 |
| TPSA: | 42.63 | NumAromaticRings: | 0 |
AD56585
Formula: C26H28O6N5
Smiles:
CNC(=N)NCc1c(CCc2ccc([NH3+])nc2)cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=O| HBA: | 11 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.23 |
| AlogP: | 0.67 | Num_rotatable_bonds: | 7 |
| MolWt: | 506.54 | Num_heavy_atoms: | 37 |
| TPSA: | 192.5 | NumAromaticRings: | 3 |
