Glycoside
GD120422
Name:
7-[2-(6-aminopiperidin-1-ium-3-yl)ethyl]-4-({5-[2-(2-aminopiperidin-1-ium-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5-hydroxy-2-methoxy-9,10-dioxo-tetradecahydroanthracen-1-ylFormula:
C35H38O10N4Smiles:
COc1cc(OC2OC(CO)C(O)(CCC3=C[C+](N)[NH2+]C=C3)C(O)C2O)c2c(c1)C(=O)c1cc(CCc3ccc(N)nc3)cc(O)c1C2=OAglycone:
CCC1=C[C+](N)[NH2+]C=C1.COc1cc(O)c2c(c1)C(=O)c1cc(CCc3ccc(N)nc3)cc(O)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.31 |
| AlogP: | -0.27 | Num_rotatable_bonds: | 10 |
| MolWt: | 674.71 | Num_heavy_atoms: | 49 |
| TPSA: | 244.52 | NumAromaticRings: | 3 |
Unique Aglycone
AD47207
Formula: C7H12N2
Smiles:
CCC1=C[C+](N)[NH2+]C=C1| HBA: | 2 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.29 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 1 |
| MolWt: | 124.19 | Num_heavy_atoms: | 9 |
| TPSA: | 42.63 | NumAromaticRings: | 0 |
AD48378
Formula: C22H18O5N2
Smiles:
COc1cc(O)c2c(c1)C(=O)c1cc(CCc3ccc(N)nc3)cc(O)c1C2=O| HBA: | 7 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.14 |
| AlogP: | 2.64 | Num_rotatable_bonds: | 4 |
| MolWt: | 390.4 | Num_heavy_atoms: | 29 |
| TPSA: | 122.74 | NumAromaticRings: | 3 |
