Glycoside
GD141828
Name:
4-({amino[(3-hydroxypropyl)amino]methylidene}amino)-5-carboxylato-3-[2-(3-ethenyl-2-{[3-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl)ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-ylFormula:
C31H46O13N4Smiles:
C=CC1C(OC2OC(CO)C(O)C(O)C2OCC)OC=C(C(=O)OC)C1C=CC1=C[NH+](CCO)C=C(C(=O)O)C1=N[C](N)NCCCOAglycone:
C=CC1C(O)OC=C(C(=O)OC)C1C=CC1=C[NH+](CCO)C=C(C(=O)O)C1=NC(N)NCCCOSugarmoiety:
CCOC1C(O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.55 |
| AlogP: | -3.2 | Num_rotatable_bonds: | 17 |
| MolWt: | 682.72 | Num_heavy_atoms: | 48 |
| TPSA: | 256.52 | NumAromaticRings: | 0 |
Unique Aglycone
AD45374
Formula: C23H33O8N4
Smiles:
C=CC1C(O)OC=C(C(=O)OC)C1C=CC1=C[NH+](CCO)C=C(C(=O)O)C1=NC(N)NCCCO| HBA: | 12 | RingCount: | 2 |
| HBD: | 8 | FractionCSP3: | 0.43 |
| AlogP: | -2.23 | Num_rotatable_bonds: | 12 |
| MolWt: | 493.54 | Num_heavy_atoms: | 35 |
| TPSA: | 188.37 | NumAromaticRings: | 0 |
