Glycoside
GD129257
Name:
8-({4-[2-(2-aminopyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3-cyclohexyl-1-hydroxy-4a,9,9a,10-tetrahydroanthracene-9,10-dioneFormula:
C33H38O9N2Smiles:
N=c1cc(CCC2(O)C(O)C(CO)OC(Oc3cccc4c3C(=O)C3C(O)=CC(C5CCCCC5)=CC3C4=O)C2O)cc[nH]1Aglycone:
CCc1cc[nH]c(=N)c1.O=C1c2cccc(O)c2C(=O)C2C(O)=CC(C3CCCCC3)=CC12Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.48 |
| AlogP: | 2.25 | Num_rotatable_bonds: | 7 |
| MolWt: | 606.67 | Num_heavy_atoms: | 44 |
| TPSA: | 193.39 | NumAromaticRings: | 2 |
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 |
AD49093
Formula: C20H20O4
Smiles:
O=C1c2cccc(O)c2C(=O)C2C(O)=CC(C3CCCCC3)=CC12| HBA: | 4 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.4 |
| AlogP: | 3.97 | Num_rotatable_bonds: | 1 |
| MolWt: | 324.38 | Num_heavy_atoms: | 24 |
| TPSA: | 74.6 | NumAromaticRings: | 1 |
