Glycoside
GD150099
Name:
7-[2-(6-aminopiperidin-1-ium-3-yl)ethyl]-4-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-6-({[iminiumyl(methylamino)methyl]amino}methyl)-2-methoxy-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C38H46O11N7Smiles:
CNC(=N)NCc1c(CCc2ccc([NH3+])nc2)cc2c(c1O)C(=O)c1c(OC3OC(O)(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(CCc2ccc([NH3+])nc2)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=OSugarmoiety:
OCC1(O)OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 16 | FractionCSP3: | 0.34 |
| AlogP: | -2.41 | Num_rotatable_bonds: | 12 |
| MolWt: | 776.82 | Num_heavy_atoms: | 56 |
| 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 |
AD57722
Formula: C25H26O5N5
Smiles:
CNC(=N)NCc1c(CCc2ccc([NH3+])nc2)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O| HBA: | 10 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.2 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 6 |
| MolWt: | 476.51 | Num_heavy_atoms: | 35 |
| TPSA: | 172.27 | NumAromaticRings: | 3 |
