Glycoside
GD157307
Name:
8-({4-[2-(2-aminopyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-1-hydroxy-3-methyl-4a,9,9a,10-tetrahydroanthracene-9,10-dioneFormula:
C28H30O9N2Smiles:
CC1=CC2C(=O)c3cccc(OC4OC(CO)C(O)C(O)(CCc5cc[nH]c(=N)c5)C4O)c3C(=O)C2C(O)=C1Aglycone:
CC1=CC2C(=O)c3cccc(O)c3C(=O)C2C(O)=C1.CCc1cc[nH]c(=N)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.39 |
| AlogP: | 0.69 | Num_rotatable_bonds: | 6 |
| MolWt: | 538.55 | Num_heavy_atoms: | 39 |
| 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 |
AD49197
Formula: C15H12O4
Smiles:
CC1=CC2C(=O)c3cccc(O)c3C(=O)C2C(O)=C1| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.2 |
| AlogP: | 2.41 | Num_rotatable_bonds: | 0 |
| MolWt: | 256.26 | Num_heavy_atoms: | 19 |
| TPSA: | 74.6 | NumAromaticRings: | 1 |
