Glycoside
GD124914
Name:
7-[2-(6-aminopiperidin-1-ium-3-yl)ethyl]-4-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-(3-hydroxy-1-{[iminiumyl(methylamino)methyl]amino}propyl)-2-methoxy-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C40H50O11N7Smiles:
CNC(=N)NC(CCO)c1c(CCc2ccc([NH3+])nc2)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CCC4=C[C+](N)[NH2+]C=C4)C(O)C3O)cc(OC)cc1C2=OAglycone:
CCC1=C[C+](N)[NH2+]C=C1.CNC(=N)NC(CCO)c1c(CCc2ccc([NH3+])nc2)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 16 | FractionCSP3: | 0.38 |
| AlogP: | -1.81 | Num_rotatable_bonds: | 14 |
| MolWt: | 804.88 | Num_heavy_atoms: | 58 |
| 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 |
AD50498
Formula: C27H30O6N5
Smiles:
CNC(=N)NC(CCO)c1c(CCc2ccc([NH3+])nc2)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O| HBA: | 11 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.26 |
| AlogP: | 1.1 | Num_rotatable_bonds: | 8 |
| MolWt: | 520.57 | Num_heavy_atoms: | 38 |
| TPSA: | 192.5 | NumAromaticRings: | 3 |
