Glycoside
GD119299
Name:
4-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-methoxy-7-methyl-6-[(methylazaniumyl)methyl]-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C31H36O10N3Smiles:
CNCc1c(C)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CCc4ccnc([NH3+])c4)C(O)C3O)cc(OC)cc1C2=[O+]Aglycone:
CCc1ccnc([NH3+])c1.CNCc1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=[OH+]Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.39 |
| AlogP: | -0.35 | Num_rotatable_bonds: | 9 |
| MolWt: | 610.64 | Num_heavy_atoms: | 44 |
| TPSA: | 218.37 | 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 |
AD47768
Formula: C18H18O5N
Smiles:
CNCc1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=[OH+]| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.22 |
| AlogP: | 1.62 | Num_rotatable_bonds: | 3 |
| MolWt: | 328.34 | Num_heavy_atoms: | 24 |
| TPSA: | 100.19 | NumAromaticRings: | 2 |
