| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 14 | Yes |
Popular Name: Cytisine Cytisine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 15191-27-2 , 485-35-8 , [485-35-8]
(-)-Cytisine; (1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-Methano-8H-Pyrido[1,2-A][1,5]Diazocin-8-One
(-)-cytisine; Cytisine; baptitoxin; baptitoxine; laburnin; sophorin; sophorine
(1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2a][1,5]diazocin-8-one
(1R,5S)-3,4,5,6-Tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido-[1,2-a][1,5]diazocin-8-one
1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2- a ][
1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2- a ][1,5]diazocin-8-one
1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2- a][1,5]diazocin-8-one
1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
485-35-8; Cytisine (-); Prestwick_140
7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
Cytisine (Baphitoxine, Sophorine)
| 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) | 0.27 | 4.62 | -47.94 | 2 | 3 | 1 | 39 | 191.254 | 0 | ↓ |
| Hi High (pH 8-9.5) | 5.69 | 14.27 | -20.96 | 0 | 4 | 0 | 57 | 378.468 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 154-156° | Matrix Scientific |
| BP | 413° | Matrix Scientific |
| Purity | 95% | Fluorochem |
| Target | AChR | Selleck Chemicals |
| PUBCHEM_PATENT_ID | EP0061487A1; EP0560235A1; EP0560235B1; EP0581457A1; EP0739342A1; EP0768880A1; EP0816309A1; EP0816310A2; EP0825164A2; EP0825164A3; EP0857172A1; EP0857172B1; EP0857725A1; EP0870768A1; EP0871615A1; EP0874818A1; EP0937077A1; EP0955301A2; EP0973936A1; EP097562 | IBM Patent Data |
| Warnings | IRRITANT | Matrix Scientific |
| Warnings | Irritant/Refrigerate | Matrix Scientific |
| Target | Others | Selleck Chemicals |
| Target | Transcription factor p65(Q04206)&Cellular tumor antigen p53(P04637)&Cyclin-dependent kinase inhibitor 1(P38936)&Interleukin-2(P60568) | Herbal Ingredients Targets |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACHA-1-E | Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic | Eukaryotes | 250 | 0.66 | Binding ≤ 10μM |
| ACHA2-1-E | Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic | Eukaryotes | 6 | 0.82 | Binding ≤ 10μM |
| ACHA3-1-E | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic | Eukaryotes | 144 | 0.68 | Binding ≤ 10μM |
| ACHA4-1-E | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic | Eukaryotes | 900 | 0.60 | Binding ≤ 10μM |
| ACHA7-5-E | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic | Eukaryotes | 5820 | 0.52 | Binding ≤ 10μM |
| ACHB-1-E | Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic | Eukaryotes | 250 | 0.66 | Binding ≤ 10μM |
| ACHB2-1-E | Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic | Eukaryotes | 2700 | 0.56 | Binding ≤ 10μM |
| ACHB4-1-E | Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic | Eukaryotes | 900 | 0.60 | Binding ≤ 10μM |
| ACHD-1-E | Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic | Eukaryotes | 250 | 0.66 | Binding ≤ 10μM |
| ACHG-1-E | Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic | Eukaryotes | 250 | 0.66 | Binding ≤ 10μM |
| Z104281-2-O | Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other | Other | 37 | 0.74 | Binding ≤ 10μM |
| Z104282-1-O | Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other | Other | 250 | 0.66 | Binding ≤ 10μM |
| Z104283-2-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other | Other | 3 | 0.85 | Binding ≤ 10μM |
| Z104284-1-O | Neuronal Acetylcholine Receptor; Alpha2/beta4 (cluster #1 Of 1), Other | Other | 5 | 0.83 | Binding ≤ 10μM |
| Z104286-2-O | Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other | Other | 1 | 0.90 | Binding ≤ 10μM |
| Z104287-3-O | Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other | Other | 217 | 0.67 | Binding ≤ 10μM |
| Z104288-1-O | Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other | Other | 840 | 0.61 | Binding ≤ 10μM |
| Z104289-2-O | Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other | Other | 2 | 0.87 | Binding ≤ 10μM |
| Z104290-1-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other | Other | 69 | 0.72 | Binding ≤ 10μM |
| Z104282-1-O | Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other | Other | 11 | 0.80 | Functional ≤ 10μM |
| Z104283-1-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z104287-2-O | Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 2), Other | Other | 25 | 0.76 | Functional ≤ 10μM |
| Z104290-1-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 1), Other | Other | 9 | 0.80 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 60 | 0.72 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACHA_TORCA | P02710 | Acetylcholine Receptor Protein Alpha Chain, Torca | 250 | 0.66 | Binding ≤ 1μM |
| ACHB_TORCA | P02712 | Acetylcholine Receptor Protein Beta Chain, Torca | 250 | 0.66 | Binding ≤ 1μM |
| ACHD_TORCA | P02718 | Acetylcholine Receptor Protein Delta Chain, Torca | 2.5 | 0.86 | Binding ≤ 1μM |
| ACHD_HUMAN | Q07001 | Acetylcholine Receptor Protein Delta Chain, Human | 250 | 0.66 | Binding ≤ 1μM |
| ACHG_TORCA | P02714 | Acetylcholine Receptor Protein Gamma Chain, Torca | 250 | 0.66 | Binding ≤ 1μM |
| Z104282 | Z104282 | Acetylcholine Receptor; Alpha1/beta1/delta/gamma | 250 | 0.66 | Binding ≤ 1μM |
| ACHA2_RAT | P12389 | Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat | 5.5 | 0.83 | Binding ≤ 1μM |
| ACHA3_RAT | P04757 | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat | 144 | 0.68 | Binding ≤ 1μM |
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 0.34 | 0.95 | Binding ≤ 1μM |
| ACHA4_HUMAN | P43681 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human | 900 | 0.60 | Binding ≤ 1μM |
| ACHA7_RAT | Q05941 | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat | 0.9 | 0.90 | Binding ≤ 1μM |
| ACHB2_RAT | P12390 | Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat | 144 | 0.68 | Binding ≤ 1μM |
| ACHB4_HUMAN | P30926 | Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Human | 900 | 0.60 | Binding ≤ 1μM |
| ACHB4_RAT | P12392 | Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat | 144 | 0.68 | Binding ≤ 1μM |
| Z104286 | Z104286 | Neuronal Acetylcholine Receptor; Alpha2/beta2 | 1.07 | 0.90 | Binding ≤ 1μM |
| Z104284 | Z104284 | Neuronal Acetylcholine Receptor; Alpha2/beta4 | 5.41 | 0.83 | Binding ≤ 1μM |
| Z104281 | Z104281 | Neuronal Acetylcholine Receptor; Alpha3/beta2 | 37 | 0.74 | Binding ≤ 1μM |
| Z104288 | Z104288 | Neuronal Acetylcholine Receptor; Alpha3/beta4 | 525 | 0.63 | Binding ≤ 1μM |
| Z104287 | Z104287 | Neuronal Acetylcholine Receptor; Alpha3/beta4 | 203 | 0.67 | Binding ≤ 1μM |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.23 | 0.96 | Binding ≤ 1μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.17 | 0.98 | Binding ≤ 1μM |
| Z104289 | Z104289 | Neuronal Acetylcholine Receptor; Alpha4/beta4 | 2.1 | 0.87 | Binding ≤ 1μM |
| ACHA_TORCA | P02710 | Acetylcholine Receptor Protein Alpha Chain, Torca | 250 | 0.66 | Binding ≤ 10μM |
| ACHB_TORCA | P02712 | Acetylcholine Receptor Protein Beta Chain, Torca | 250 | 0.66 | Binding ≤ 10μM |
| ACHD_HUMAN | Q07001 | Acetylcholine Receptor Protein Delta Chain, Human | 250 | 0.66 | Binding ≤ 10μM |
| ACHD_TORCA | P02718 | Acetylcholine Receptor Protein Delta Chain, Torca | 10000 | 0.50 | Binding ≤ 10μM |
| ACHG_TORCA | P02714 | Acetylcholine Receptor Protein Gamma Chain, Torca | 250 | 0.66 | Binding ≤ 10μM |
| Z104282 | Z104282 | Acetylcholine Receptor; Alpha1/beta1/delta/gamma | 250 | 0.66 | Binding ≤ 10μM |
| ACHA2_RAT | P12389 | Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat | 5.5 | 0.83 | Binding ≤ 10μM |
| ACHA3_RAT | P04757 | Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat | 144 | 0.68 | Binding ≤ 10μM |
| ACHA4_RAT | P09483 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat | 0.34 | 0.95 | Binding ≤ 10μM |
| ACHA4_HUMAN | P43681 | Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human | 2700 | 0.56 | Binding ≤ 10μM |
| ACHA7_RAT | Q05941 | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat | 0.9 | 0.90 | Binding ≤ 10μM |
| ACHA7_HUMAN | P36544 | Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human | 1420 | 0.58 | Binding ≤ 10μM |
| ACHB2_RAT | P12390 | Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat | 144 | 0.68 | Binding ≤ 10μM |
| ACHB2_HUMAN | P17787 | Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Human | 2700 | 0.56 | Binding ≤ 10μM |
| ACHB4_RAT | P12392 | Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat | 144 | 0.68 | Binding ≤ 10μM |
| ACHB4_HUMAN | P30926 | Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Human | 900 | 0.60 | Binding ≤ 10μM |
| Z104286 | Z104286 | Neuronal Acetylcholine Receptor; Alpha2/beta2 | 1.07 | 0.90 | Binding ≤ 10μM |
| Z104284 | Z104284 | Neuronal Acetylcholine Receptor; Alpha2/beta4 | 5.41 | 0.83 | Binding ≤ 10μM |
| Z104281 | Z104281 | Neuronal Acetylcholine Receptor; Alpha3/beta2 | 37 | 0.74 | Binding ≤ 10μM |
| Z104288 | Z104288 | Neuronal Acetylcholine Receptor; Alpha3/beta4 | 1560 | 0.58 | Binding ≤ 10μM |
| Z104287 | Z104287 | Neuronal Acetylcholine Receptor; Alpha3/beta4 | 203 | 0.67 | Binding ≤ 10μM |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.23 | 0.96 | Binding ≤ 10μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.17 | 0.98 | Binding ≤ 10μM |
| Z104289 | Z104289 | Neuronal Acetylcholine Receptor; Alpha4/beta4 | 2.1 | 0.87 | Binding ≤ 10μM |
| Z104282 | Z104282 | Acetylcholine Receptor; Alpha1/beta1/delta/gamma | 11 | 0.80 | Functional ≤ 10μM |
| Z104287 | Z104287 | Neuronal Acetylcholine Receptor; Alpha3/beta4 | 25 | 0.76 | Functional ≤ 10μM |
| Z104290 | Z104290 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 8.8 | 0.81 | Functional ≤ 10μM |
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 0.42 | 0.94 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 60 | 0.72 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Highly calcium permeable nicotinic acetylcholine receptors | |
| Highly calcium permeable postsynaptic nicotinic acetylcholine receptors | |
| Highly sodium permeable acetylcholine nicotinic receptors |
