Glycoside
GD133176
Name:
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-7-methyl-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C32H38O10N5Smiles:
CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CCc4ccnc([NH3+])c4)C(O)C3O)cc(OC)cc1C2=[O+]Aglycone:
CCc1ccnc([NH3+])c1.CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=[OH+]Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.38 |
| AlogP: | -0.82 | Num_rotatable_bonds: | 9 |
| MolWt: | 652.68 | Num_heavy_atoms: | 47 |
| TPSA: | 254.25 | NumAromaticRings: | 3 |
Unique Aglycone
AD47767
Formula: C7H11N2
Smiles:
CCc1ccnc([NH3+])c1| HBA: | 2 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.29 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 1 |
| MolWt: | 123.18 | Num_heavy_atoms: | 9 |
| TPSA: | 40.53 | NumAromaticRings: | 1 |
AD53915
Formula: C19H20O5N3
Smiles:
CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=[OH+]| HBA: | 8 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.21 |
| AlogP: | 1.14 | Num_rotatable_bonds: | 3 |
| MolWt: | 370.39 | Num_heavy_atoms: | 27 |
| TPSA: | 136.07 | NumAromaticRings: | 2 |
