Glycoside
GD128467
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)-11-hydroxy-4-(hydroxymethyl)-10-{[iminiumyl(methylamino)methyl]amino}-3-methoxy-5,12-dioxo-octadecahydrotetracen-1-ylFormula:
C40H45O13N6Smiles:
CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)(CC(CN4C(=O)C=CC4=[O+])c4ccnc([NH3+])c4)C(O)C2O)cc(OC)c(CO)c1C3=OAglycone:
CC(CN1C(=O)C=CC1=[OH+])c1ccnc([NH3+])c1.CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(O)cc(OC)c(CO)c1C3=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.4 |
| AlogP: | -1.29 | Num_rotatable_bonds: | 11 |
| MolWt: | 817.83 | Num_heavy_atoms: | 59 |
| TPSA: | 311.86 | NumAromaticRings: | 3 |
Unique Aglycone
AD45854
Formula: C22H23O6N3
Smiles:
CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(O)cc(OC)c(CO)c1C3=O| HBA: | 9 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.32 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 425.44 | 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 |
