Glycoside
GD142243
Name:
N'-{[8-({5-[2-(2-aminopyridin-4-yl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-1-hydroxy-5-(hydroxymethyl)-6-methoxy-9,10-dioxo-3-(3-oxopropyl)-9,10-dihydroanthracen-2-yl]methyl}-N-methylguanidineFormula:
C40H44O14N6Smiles:
CNC(=N)NCc1c(CCC=O)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CC(CN4C(=O)C=CC4=O)c4cc[nH]c(=N)c4)C(O)C3O)cc(OC)c(CO)c1C2=OAglycone:
CC(CN1C(=O)C=CC1=O)c1cc[nH]c(=N)c1.CNC(=N)NCc1c(CCC=O)cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.38 |
| AlogP: | -1.5 | Num_rotatable_bonds: | 15 |
| MolWt: | 832.82 | Num_heavy_atoms: | 60 |
| TPSA: | 325.21 | NumAromaticRings: | 3 |
Unique Aglycone
AD45219
Formula: C12H13O2N3
Smiles:
CC(CN1C(=O)C=CC1=O)c1cc[nH]c(=N)c1| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.25 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 231.25 | Num_heavy_atoms: | 17 |
| TPSA: | 77.02 | NumAromaticRings: | 1 |
AD52219
Formula: C22H23O7N3
Smiles:
CNC(=N)NCc1c(CCC=O)cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=O| HBA: | 10 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.27 |
| AlogP: | 0.75 | Num_rotatable_bonds: | 7 |
| MolWt: | 441.44 | Num_heavy_atoms: | 32 |
| TPSA: | 169.04 | NumAromaticRings: | 2 |
