Glycoside
GD146386
Name:
4-({5-[2-(2-aminopiperidin-1-ium-4-yl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-7-(4-hydroxybutyl)-6-({[iminiumyl(methylamino)methyl]amino}methyl)-2-methoxy-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C40H47O13N6Smiles:
CNC(=N)NCc1c(CCCCO)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CC(CN4C(=O)C=CC4=[O+])c4ccnc([NH3+])c4)C(O)C3O)cc(OC)cc1C2=OAglycone:
CC(CN1C(=O)C=CC1=[OH+])c1ccnc([NH3+])c1.CNC(=N)NCc1c(CCCCO)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.4 |
| AlogP: | -1.35 | Num_rotatable_bonds: | 15 |
| MolWt: | 819.85 | Num_heavy_atoms: | 59 |
| TPSA: | 311.86 | NumAromaticRings: | 3 |
Unique Aglycone
AD45597
Formula: C22H25O6N3
Smiles:
CNC(=N)NCc1c(CCCCO)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O| HBA: | 9 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.32 |
| AlogP: | 1.44 | Num_rotatable_bonds: | 7 |
| MolWt: | 427.46 | Num_heavy_atoms: | 31 |
| TPSA: | 151.97 | NumAromaticRings: | 2 |
AD46194
Formula: C12H15O2N3
Smiles:
CC(CN1C(=O)C=CC1=[OH+])c1ccnc([NH3+])c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.25 |
| AlogP: | -0.04 | Num_rotatable_bonds: | 3 |
| MolWt: | 233.27 | Num_heavy_atoms: | 17 |
| TPSA: | 82.24 | NumAromaticRings: | 1 |
