Glycoside
GD155453
Name:
1-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4-ethyl-8-hydroxy-7-({[iminiumyl(methylamino)methyl]amino}methyl)-3-methoxy-6-methyl-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C34H42O10N5Smiles:
CCc1c(OC)cc(OC2OC(CO)C(O)(CCc3ccnc([NH3+])c3)C(O)C2O)c2c1C(=[O+])c1cc(C)c(CNC(=N)NC)c(O)c1C2=OAglycone:
CCc1c(OC)cc(O)c2c1C(=[OH+])c1cc(C)c(CNC(=N)NC)c(O)c1C2=O.CCc1ccnc([NH3+])c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.41 |
| AlogP: | -0.26 | Num_rotatable_bonds: | 10 |
| MolWt: | 680.73 | Num_heavy_atoms: | 49 |
| 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 |
AD61667
Formula: C21H24O5N3
Smiles:
CCc1c(OC)cc(O)c2c1C(=[OH+])c1cc(C)c(CNC(=N)NC)c(O)c1C2=O| HBA: | 8 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.29 |
| AlogP: | 1.71 | Num_rotatable_bonds: | 4 |
| MolWt: | 398.44 | Num_heavy_atoms: | 29 |
| TPSA: | 136.07 | NumAromaticRings: | 2 |
