Glycoside
GD150122
Name:
N'-({3-[2-(6-aminopyridin-3-yl)-5-hydroxypentyl]-8-({5-[2-(2-aminopyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-1-hydroxy-6-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}methyl)-N-methylguanidineFormula:
C41H49O11N7Smiles:
CNC(=N)NCc1c(CC(CCCO)c2ccc(=N)[nH]c2)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(CC(CCCO)c2ccc(=N)[nH]c2)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.39 |
| AlogP: | 0.32 | Num_rotatable_bonds: | 15 |
| MolWt: | 815.88 | Num_heavy_atoms: | 59 |
| TPSA: | 310.4 | NumAromaticRings: | 4 |
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 |
AD59984
Formula: C28H31O6N5
Smiles:
CNC(=N)NCc1c(CC(CCCO)c2ccc(=N)[nH]c2)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O| HBA: | 11 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.29 |
| AlogP: | 2.03 | Num_rotatable_bonds: | 9 |
| MolWt: | 533.59 | Num_heavy_atoms: | 39 |
| TPSA: | 191.61 | NumAromaticRings: | 3 |
