Glycoside
GD114694
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)-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxo-3-(3-oxopropyl)-9,10-dihydroanthracen-2-yl]methyl}-N-methylguanidineFormula:
C41H46O13N6Smiles:
CCc1c(OC)cc(OC2OC(CO)C(O)(CC(CN3C(=O)C=CC3=O)c3cc[nH]c(=N)c3)C(O)C2O)c2c1C(=O)c1cc(CCC=O)c(CNC(=N)NC)c(O)c1C2=OAglycone:
CC(CN1C(=O)C=CC1=O)c1cc[nH]c(=N)c1.CCc1c(OC)cc(O)c2c1C(=O)c1cc(CCC=O)c(CNC(=N)NC)c(O)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.39 |
| AlogP: | -0.43 | Num_rotatable_bonds: | 15 |
| MolWt: | 830.85 | Num_heavy_atoms: | 60 |
| TPSA: | 304.98 | 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 |
AD45220
Formula: C23H25O6N3
Smiles:
CCc1c(OC)cc(O)c2c1C(=O)c1cc(CCC=O)c(CNC(=N)NC)c(O)c1C2=O| HBA: | 9 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.3 |
| AlogP: | 1.82 | Num_rotatable_bonds: | 7 |
| MolWt: | 439.47 | Num_heavy_atoms: | 32 |
| TPSA: | 148.81 | NumAromaticRings: | 2 |
