Glycoside
GD131571
Name:
2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-{3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl}acetamido}pentanedioic acidFormula:
C26H34O14N6Smiles:
CC(C(N)C(O)=NC(C(O)=NC(CCC(=O)O)C(=O)O)C1OC(n2cc(CO)c(O)nc2=O)C(O)C1O)C(O)c1ccc(O)cn1Aglycone:
CC(C(N)C(O)=NCC(O)=NC(CCC(=O)O)C(=O)O)C(O)c1ccc(O)cn1.O=c1nc(O)c(CO)c[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 3 |
| HBD: | 12 | FractionCSP3: | 0.5 |
| AlogP: | -2.54 | Num_rotatable_bonds: | 14 |
| MolWt: | 654.59 | Num_heavy_atoms: | 46 |
| TPSA: | 344.19 | NumAromaticRings: | 2 |
Unique Aglycone
AD48114
Formula: C5H6O3N2
Smiles:
O=c1nc(O)c(CO)c[nH]1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.2 |
| AlogP: | -1.03 | Num_rotatable_bonds: | 1 |
| MolWt: | 142.11 | Num_heavy_atoms: | 10 |
| TPSA: | 86.21 | 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 |
