Glycoside
GD149392
Name:
2-(3-{3-[4-(2-{carbamoyl[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy}-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-amido)phenyl]-2,3-dihydroxypropanamido}prop-2-enamido)acetic acidFormula:
C31H36O17N6Smiles:
COC1C(O)C(n2ccc(O)nc2=O)OC1C(OC1OC(C(=O)Nc2ccc(C(O)C(O)C(O)=NC=CC(O)=NCC(=O)O)cc2)=CC(O)C1O)C(=N)OAglycone:
N=C(O)COC1OC(C(=O)Nc2ccc(C(O)C(O)C(O)=NC=CC(O)=NCC(=O)O)cc2)=CC(O)C1O.O=c1nc(O)cc[nH]1Sugarmoiety:
COC1C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 4 |
| HBD: | 12 | FractionCSP3: | 0.39 |
| AlogP: | -2.35 | Num_rotatable_bonds: | 15 |
| MolWt: | 764.65 | Num_heavy_atoms: | 54 |
| TPSA: | 368.85 | NumAromaticRings: | 2 |
Unique Aglycone
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
AD59752
Formula: C22H26O12N4
Smiles:
N=C(O)COC1OC(C(=O)Nc2ccc(C(O)C(O)C(O)=NC=CC(O)=NCC(=O)O)cc2)=CC(O)C1O| HBA: | 16 | RingCount: | 2 |
| HBD: | 10 | FractionCSP3: | 0.32 |
| AlogP: | -0.96 | Num_rotatable_bonds: | 12 |
| MolWt: | 538.47 | Num_heavy_atoms: | 38 |
| TPSA: | 275.04 | NumAromaticRings: | 1 |
