Glycoside
GD119382
Name:
1-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-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:
C35H42O11N5Smiles:
CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(OC2OC(CO)C(O)(CCc4ccnc([NH3+])c4)C(O)C2O)cc(OC)c(CO)c1C3=[O+]Aglycone:
CCc1ccnc([NH3+])c1.CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(O)cc(OC)c(CO)c1C3=[OH+]Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.43 |
| AlogP: | -0.76 | Num_rotatable_bonds: | 9 |
| MolWt: | 708.75 | Num_heavy_atoms: | 51 |
| TPSA: | 274.48 | 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 |
AD47818
Formula: C22H24O6N3
Smiles:
CNC(=N)NC1CCCc2cc3c(c(O)c21)C(=O)c1c(O)cc(OC)c(CO)c1C3=[OH+]| HBA: | 9 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.32 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 3 |
| MolWt: | 426.45 | Num_heavy_atoms: | 31 |
| TPSA: | 156.3 | NumAromaticRings: | 2 |
