| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 25 | Yes |
Popular Name: lobeline hydrochloride lobeline hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 134-63-4 , 134-63-4, 90-69-7 [lobeli , 134-64-5 , 90-69-7 , [134-63-4]
2-(6-(2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanone hydrochloride
2-(6-(2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanone sulfate
2-(6-(2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanonehydrochloride
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.73 | 10.67 | -44.31 | 2 | 3 | 1 | 42 | 338.471 | 6 | ↓ |
| Hi High (pH 8-9.5) | 3.73 | 8.5 | -7.31 | 1 | 3 | 0 | 41 | 337.463 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 152-154 °C | Indofine |
| Therapy | antiasthmatic, respiratory stimulant | SMDC MicroSource |
| Target | Bcl-2-like protein 1(Q07817)&Bcl-2-related protein A1(Q16548) | Herbal Ingredients Targets |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACHA7-6-E | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic | Eukaryotes | 6260 | 0.29 | Binding ≤ 10μM |
| VMAT2-1-E | Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2760 | 0.31 | Binding ≤ 10μM |
| CP2D6-3-E | Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 120 | 0.39 | ADME/T ≤ 10μM |
| Z104290-1-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other | Other | 4 | 0.47 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 4 | 0.47 | Binding ≤ 1μM |
| VMAT2_RAT | Q01827 | Synaptic Vesicular Amine Transporter, Rat | 470 | 0.35 | Binding ≤ 1μM |
| ACHA7_RAT | Q05941 | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat | 6260 | 0.29 | Binding ≤ 10μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 4 | 0.47 | Binding ≤ 10μM |
| VMAT2_HUMAN | Q05940 | Synaptic Vesicular Amine Transporter, Human | 2760 | 0.31 | Binding ≤ 10μM |
| VMAT2_RAT | Q01827 | Synaptic Vesicular Amine Transporter, Rat | 2760 | 0.31 | Binding ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 120 | 0.39 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Dopamine Neurotransmitter Release Cycle | |
| Fatty acids | |
| Miscellaneous substrates | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Norepinephrine Neurotransmitter Release Cycle | |
| Serotonin Neurotransmitter Release Cycle | |
| Xenobiotics |
