Glycoside
GD131856
Name:
4-{[amino(methylamino)methylidene]amino}-5-carboxylato-3-{2-[3-ethenyl-4-hydroxy-5-(methoxycarbonyl)-2-{[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]ethenyl}-1-(2-hydroxyethyl)piperidin-1-ium-3-ylFormula:
C27H38O14N4Smiles:
C=CC1C(OC2OC(CO)C(O)C(O)(O)C2O)OC=C(C(=O)OC)C1(O)C=CC1=C[NH+](CCO)C=C(C(=O)O)C1=N[C](N)NCAglycone:
C=CC1C(O)OC=C(C(=O)OC)C1(O)C=CC1=C[NH+](CCO)C=C(C(=O)O)C1=NC(N)NCSugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 3 |
| HBD: | 12 | FractionCSP3: | 0.48 |
| AlogP: | -5.57 | Num_rotatable_bonds: | 12 |
| MolWt: | 642.62 | Num_heavy_atoms: | 45 |
| TPSA: | 287.75 | NumAromaticRings: | 0 |
Unique Aglycone
AD53401
Formula: C21H29O8N4
Smiles:
C=CC1C(O)OC=C(C(=O)OC)C1(O)C=CC1=C[NH+](CCO)C=C(C(=O)O)C1=NC(N)NC| HBA: | 12 | RingCount: | 2 |
| HBD: | 8 | FractionCSP3: | 0.38 |
| AlogP: | -2.87 | Num_rotatable_bonds: | 9 |
| MolWt: | 465.48 | Num_heavy_atoms: | 33 |
| TPSA: | 188.37 | NumAromaticRings: | 0 |
