Glycoside
GD155960
Name:
1-({5-[2-(2-aminopyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-8-hydroxy-6-(4-hydroxybutyl)-3-methoxy-9,10-dihydroanthracene-9,10-dioneFormula:
C32H36O11N2Smiles:
COc1cc(OC2OC(CO)C(O)(CCc3cc[nH]c(=N)c3)C(O)C2O)c2c(c1)C(=O)c1cc(CCCCO)cc(O)c1C2=OAglycone:
CCc1cc[nH]c(=N)c1.COc1cc(O)c2c(c1)C(=O)c1cc(CCCCO)cc(O)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.41 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 11 |
| MolWt: | 624.64 | Num_heavy_atoms: | 45 |
| TPSA: | 222.85 | NumAromaticRings: | 3 |
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 |
AD53782
Formula: C19H18O6
Smiles:
COc1cc(O)c2c(c1)C(=O)c1cc(CCCCO)cc(O)c1C2=O| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.26 |
| AlogP: | 2.2 | Num_rotatable_bonds: | 5 |
| MolWt: | 342.35 | Num_heavy_atoms: | 25 |
| TPSA: | 104.06 | NumAromaticRings: | 2 |
