Glycoside
GD139100
Name:
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-7-methyl-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C34H42O11N5Smiles:
CNC(=N)NC(CCO)c1c(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)NC(CCO)c1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=[OH+]Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.41 |
| AlogP: | -0.9 | Num_rotatable_bonds: | 11 |
| MolWt: | 696.73 | Num_heavy_atoms: | 50 |
| TPSA: | 274.48 | 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 |
AD56098
Formula: C21H24O6N3
Smiles:
CNC(=N)NC(CCO)c1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=[OH+]| HBA: | 9 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.29 |
| AlogP: | 1.07 | Num_rotatable_bonds: | 5 |
| MolWt: | 414.44 | Num_heavy_atoms: | 30 |
| TPSA: | 156.3 | NumAromaticRings: | 2 |
