Glycoside
GD122541
Name:
1-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-8-hydroxy-4-(hydroxymethyl)-7-({[iminiumyl(methylamino)methyl]amino}methyl)-3-methoxy-9,10-dioxo-6-(3-oxopropyl)-tetradecahydroanthracen-1-ylFormula:
C35H42O12N5Smiles:
CNC(=N)NCc1c(CCC=[O+])cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CCc4ccnc([NH3+])c4)C(O)C3O)cc(OC)c(CO)c1C2=OAglycone:
CCc1ccnc([NH3+])c1.CNC(=N)NCc1c(CCC=[OH+])cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.4 |
| AlogP: | -1.51 | Num_rotatable_bonds: | 13 |
| MolWt: | 724.74 | Num_heavy_atoms: | 52 |
| TPSA: | 291.55 | 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 |
AD49391
Formula: C22H24O7N3
Smiles:
CNC(=N)NCc1c(CCC=[OH+])cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=O| HBA: | 10 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.27 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 7 |
| MolWt: | 442.45 | Num_heavy_atoms: | 32 |
| TPSA: | 173.37 | NumAromaticRings: | 2 |
