Glycoside
GD157101
Name:
4-({amino[(3-hydroxypropyl)amino]methylidene}amino)-5-carboxylato-3-(2-{5-[(cyclohexyloxy)carbonyl]-3-ethenyl-2-({4,4,5-trihydroxy-3-[2-hydroxy-1-(methylazaniumyl)ethoxy]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,4-dihydro-2H-pyran-4-yl}ethenyl)-1-(2-hydroxyethyl)piperidin-1-ium-3-ylFormula:
C37H57O15N5Smiles:
C=CC1C(OC2OC(CO)C(O)C(O)(O)C2OC(CO)NC)OC=C(C(=O)OC2CCCCC2)C1C=CC1=C[NH+](CCO)C=C(C(=O)O)C1=N[C](N)NCCCOAglycone:
C=CC1C(O)OC=C(C(=O)OC2CCCCC2)C1C=CC1=C[NH+](CCO)C=C(C(=O)O)C1=NC(N)NCCCO.CNC(O)COSugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 13 | FractionCSP3: | 0.62 |
| AlogP: | -3.66 | Num_rotatable_bonds: | 20 |
| MolWt: | 811.88 | Num_heavy_atoms: | 57 |
| TPSA: | 309.01 | NumAromaticRings: | 0 |
Unique Aglycone
AD44939
Formula: C28H41O8N4
Smiles:
C=CC1C(O)OC=C(C(=O)OC2CCCCC2)C1C=CC1=C[NH+](CCO)C=C(C(=O)O)C1=NC(N)NCCCO| HBA: | 12 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.54 |
| AlogP: | -0.53 | Num_rotatable_bonds: | 13 |
| MolWt: | 561.66 | Num_heavy_atoms: | 40 |
| TPSA: | 188.37 | NumAromaticRings: | 0 |
AD45413
Formula: C3H9O2N
Smiles:
CNC(O)CO| HBA: | 3 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -1.48 | Num_rotatable_bonds: | 2 |
| MolWt: | 91.11 | Num_heavy_atoms: | 6 |
| TPSA: | 52.49 | NumAromaticRings: | 0 |
