Glycoside
GD116602
Name:
8-({5-[2-(2-aminopyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-1-hydroxy-6-methoxy-3-methyl-2-[(methylamino)methyl]-9,10-dihydroanthracene-9,10-dioneFormula:
C31H35O10N3Smiles:
CNCc1c(C)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CCc4cc[nH]c(=N)c4)C(O)C3O)cc(OC)cc1C2=OAglycone:
CCc1cc[nH]c(=N)c1.CNCc1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.39 |
| AlogP: | 0.19 | Num_rotatable_bonds: | 9 |
| MolWt: | 609.63 | Num_heavy_atoms: | 44 |
| TPSA: | 214.65 | 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 |
AD46339
Formula: C18H17O5N
Smiles:
CNCc1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.22 |
| AlogP: | 1.91 | Num_rotatable_bonds: | 3 |
| MolWt: | 327.34 | Num_heavy_atoms: | 24 |
| TPSA: | 95.86 | NumAromaticRings: | 2 |
