Glycoside
GD142557
Name:
4-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-7-(2-cyclohexylethyl)-5-hydroxy-6-({[iminiumyl(methylamino)methyl]amino}methyl)-2-methoxy-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C39H44O10N5Smiles:
CNC(=N)NCc1c(CCc2ccccc2)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(CCc2ccccc2)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: | 6 |
| HBD: | 11 | FractionCSP3: | 0.33 |
| AlogP: | 0.66 | Num_rotatable_bonds: | 12 |
| MolWt: | 742.81 | Num_heavy_atoms: | 54 |
| TPSA: | 254.25 | NumAromaticRings: | 4 |
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 |
AD57361
Formula: C26H26O5N3
Smiles:
CNC(=N)NCc1c(CCc2ccccc2)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=[OH+]| HBA: | 8 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.19 |
| AlogP: | 2.62 | Num_rotatable_bonds: | 6 |
| MolWt: | 460.51 | Num_heavy_atoms: | 34 |
| TPSA: | 136.07 | NumAromaticRings: | 3 |
