Glycoside
GD152861
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-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl]methyl}-N-methylguanidineFormula:
C42H50O13N6Smiles:
CCc1c(OC)cc(OC2OC(CO)C(O)(CC(CN3C(=O)C=CC3=O)c3cc[nH]c(=N)c3)C(O)C2O)c2c1C(=O)c1cc(CCCCO)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(CCCCO)c(CNC(=N)NC)c(O)c1C2=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.43 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 16 |
| MolWt: | 846.89 | Num_heavy_atoms: | 61 |
| TPSA: | 308.14 | 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 |
AD60826
Formula: C24H29O6N3
Smiles:
CCc1c(OC)cc(O)c2c1C(=O)c1cc(CCCCO)c(CNC(=N)NC)c(O)c1C2=O| HBA: | 9 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.38 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 8 |
| MolWt: | 455.51 | Num_heavy_atoms: | 33 |
| TPSA: | 151.97 | NumAromaticRings: | 2 |
