Glycoside
GD133232
Name:
7-[2-(6-aminopiperidin-1-ium-3-yl)-5-hydroxypentyl]-4-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-({[iminiumyl(methylamino)methyl]amino}methyl)-2-methoxy-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C41H52O11N7Smiles:
CNC(=N)NCc1c(CC(CCCO)c2ccc([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)NCc1c(CC(CCCO)c2ccc([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: | 0.39 |
| AlogP: | -1.42 | Num_rotatable_bonds: | 15 |
| MolWt: | 818.9 | Num_heavy_atoms: | 59 |
| 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 |
AD53933
Formula: C28H32O6N5
Smiles:
CNC(=N)NCc1c(CC(CCCO)c2ccc([NH3+])nc2)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O| HBA: | 11 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.29 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 9 |
| MolWt: | 534.59 | Num_heavy_atoms: | 39 |
| TPSA: | 192.5 | NumAromaticRings: | 3 |
