Glycoside
GD120618
Name:
3-[2-(6-aminopyridin-3-yl)ethyl]-8-({5-[2-(2-aminopyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-1-hydroxy-6-methoxy-9,10-dihydroanthracene-9,10-dioneFormula:
C35H36O10N4Smiles:
COc1cc(OC2OC(CO)C(O)(CCc3cc[nH]c(=N)c3)C(O)C2O)c2c(c1)C(=O)c1cc(CCc3ccc(=N)[nH]c3)cc(O)c1C2=OAglycone:
CCc1cc[nH]c(=N)c1.COc1cc(O)c2c(c1)C(=O)c1cc(CCc3ccc(=N)[nH]c3)cc(O)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.31 |
| AlogP: | 0.76 | Num_rotatable_bonds: | 10 |
| MolWt: | 672.69 | Num_heavy_atoms: | 49 |
| TPSA: | 242.26 | NumAromaticRings: | 4 |
Unique Aglycone
AD45247
Formula: C7H10N2
Smiles:
CCc1cc[nH]c(=N)c1| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.29 |
| AlogP: | 1.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 39.64 | NumAromaticRings: | 1 |
AD48479
Formula: C22H18O5N2
Smiles:
COc1cc(O)c2c(c1)C(=O)c1cc(CCc3ccc(=N)[nH]c3)cc(O)c1C2=O| HBA: | 7 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.14 |
| AlogP: | 2.47 | Num_rotatable_bonds: | 4 |
| MolWt: | 390.4 | Num_heavy_atoms: | 29 |
| TPSA: | 123.47 | NumAromaticRings: | 3 |
