Glycoside
GD135874
Name:
2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]acetamido}pentanedioic acidFormula:
C26H34O13N6Smiles:
Cc1cn(C2OC(C(N=C(O)C(N)C(C)C(O)c3ccc(O)cn3)C(O)=NC(CCC(=O)O)C(=O)O)C(O)C2O)c(=O)nc1OAglycone:
CC(C(N)C(O)=NCC(O)=NC(CCC(=O)O)C(=O)O)C(O)c1ccc(O)cn1.Cc1c[nH]c(=O)nc1OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 3 |
| HBD: | 11 | FractionCSP3: | 0.5 |
| AlogP: | -1.73 | Num_rotatable_bonds: | 13 |
| MolWt: | 638.59 | Num_heavy_atoms: | 45 |
| TPSA: | 323.96 | NumAromaticRings: | 2 |
Unique Aglycone
AD08955
Formula: C5H6O2N2
Smiles:
Cc1c[nH]c(=O)nc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.2 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 0 |
| MolWt: | 126.11 | Num_heavy_atoms: | 9 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
AD52234
Formula: C17H24O8N4
Smiles:
CC(C(N)C(O)=NCC(O)=NC(CCC(=O)O)C(=O)O)C(O)c1ccc(O)cn1| HBA: | 12 | RingCount: | 1 |
| HBD: | 8 | FractionCSP3: | 0.47 |
| AlogP: | 0.02 | Num_rotatable_bonds: | 11 |
| MolWt: | 412.4 | Num_heavy_atoms: | 29 |
| TPSA: | 219.15 | NumAromaticRings: | 1 |
