Glycoside
GD116362
Name:
1-({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)-4-ethyl-11-hydroxy-10-{[iminiumyl(methylamino)methyl]amino}-3-methoxy-5,12-dioxo-octadecahydrotetracen-1-ylFormula:
C41H47O12N6Smiles:
CCc1c(OC)cc(OC2OC(CO)C(O)(CC(CN3C(=O)C=CC3=[O+])c3ccnc([NH3+])c3)C(O)C2O)c2c1C(=O)c1cc3c(c(O)c1C2=O)C(NC(=N)NC)CCC3Aglycone:
CC(CN1C(=O)C=CC1=[OH+])c1ccnc([NH3+])c1.CCc1c(OC)cc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)C(NC(=N)NC)CCC3Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.41 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 11 |
| MolWt: | 815.86 | Num_heavy_atoms: | 59 |
| TPSA: | 291.63 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD46195
Formula: C23H25O5N3
Smiles:
CCc1c(OC)cc(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)C(NC(=N)NC)CCC3| HBA: | 8 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.35 |
| AlogP: | 2.57 | Num_rotatable_bonds: | 3 |
| MolWt: | 423.47 | Num_heavy_atoms: | 31 |
| TPSA: | 131.74 | NumAromaticRings: | 2 |
