Glycoside
GD136022
Name:
N'-{[8-({5-[2-(2-aminopyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-1-hydroxy-6-methoxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl]methyl}-N-methylguanidineFormula:
C32H37O10N5Smiles:
CNC(=N)NCc1c(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.CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.38 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 9 |
| MolWt: | 651.67 | Num_heavy_atoms: | 47 |
| TPSA: | 250.53 | 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 |
AD48692
Formula: C19H19O5N3
Smiles:
CNC(=N)NCc1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O| HBA: | 8 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.21 |
| AlogP: | 1.43 | Num_rotatable_bonds: | 3 |
| MolWt: | 369.38 | Num_heavy_atoms: | 27 |
| TPSA: | 131.74 | NumAromaticRings: | 2 |
