Glycoside
GD134439
Name:
8-({4-[2-(2-aminopyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-1-hydroxy-3-{[3-(hydroxymethyl)phenyl]methyl}-4a,9,9a,10-tetrahydroanthracene-9,10-dioneFormula:
C35H36O10N2Smiles:
N=c1cc(CCC2(O)C(O)C(CO)OC(Oc3cccc4c3C(=O)C3C(O)=CC(Cc5cccc(CO)c5)=CC3C4=O)C2O)cc[nH]1Aglycone:
CCc1cc[nH]c(=N)c1.O=C1c2cccc(O)c2C(=O)C2C(O)=CC(Cc3cccc(CO)c3)=CC12Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.34 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 9 |
| MolWt: | 644.68 | Num_heavy_atoms: | 47 |
| TPSA: | 213.62 | 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 |
AD46377
Formula: C22H18O5
Smiles:
O=C1c2cccc(O)c2C(=O)C2C(O)=CC(Cc3cccc(CO)c3)=CC12| HBA: | 5 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.18 |
| AlogP: | 3.12 | Num_rotatable_bonds: | 3 |
| MolWt: | 362.38 | Num_heavy_atoms: | 27 |
| TPSA: | 94.83 | NumAromaticRings: | 2 |
