Glycoside
GD122129
Name:
8-[(4-{[2-(2-aminopyridin-4-yl)spiro[4.4]nonan-2-yl]methyl}-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-3-methyl-4a,9,9a,10-tetrahydroanthracene-9,10-dioneFormula:
C36H42O9N2Smiles:
CC1=CC2C(=O)c3cccc(OC4OC(CO)C(O)C(O)(CC5(c6cc[nH]c(=N)c6)CCC6(CCCC6)C5)C4O)c3C(=O)C2C(O)=C1Aglycone:
CC1(c2cc[nH]c(=N)c2)CCC2(CCCC2)C1.CC1=CC2C(=O)c3cccc(O)c3C(=O)C2C(O)=C1Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.53 |
| AlogP: | 3.13 | Num_rotatable_bonds: | 6 |
| MolWt: | 646.74 | Num_heavy_atoms: | 47 |
| TPSA: | 193.39 | NumAromaticRings: | 2 |
Unique Aglycone
AD49196
Formula: C15H22N2
Smiles:
CC1(c2cc[nH]c(=N)c2)CCC2(CCCC2)C1| HBA: | 2 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.67 |
| AlogP: | 3.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 230.35 | Num_heavy_atoms: | 17 |
| 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 |
