Glycoside
GD132329
Name:
2-{2-[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[5-(4-formyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetamido}pentanedioic acidFormula:
C25H32O13N6Smiles:
CC(C(N)C(O)=NC(C(O)=NC(CCC(=O)O)C(=O)O)C1OC(n2cc(C=O)nc2O)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=CC1=C[N]C(O)=N1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 3 |
| HBD: | 11 | FractionCSP3: | 0.48 |
| AlogP: | -1.58 | Num_rotatable_bonds: | 14 |
| MolWt: | 624.56 | Num_heavy_atoms: | 44 |
| TPSA: | 323.96 | NumAromaticRings: | 2 |
Unique Aglycone
AD11626
Formula: C4H3O2N2
Smiles:
O=CC1=C[N]C(O)=N1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -0.44 | Num_rotatable_bonds: | 1 |
| MolWt: | 111.08 | Num_heavy_atoms: | 8 |
| TPSA: | 63.76 | NumAromaticRings: | 0 |
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 |
