Anabaseine
| Internal ID | 30590056-70d0-407f-a4df-eb809f523345 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | 3-(2,3,4,5-tetrahydropyridin-6-yl)pyridine |
| SMILES (Canonical) | C1CCN=C(C1)C2=CN=CC=C2 |
| SMILES (Isomeric) | C1CCN=C(C1)C2=CN=CC=C2 |
| InChI | InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2 |
| InChI Key | AUBPMADJYNSPOA-UHFFFAOYSA-N |
| Popularity | 37 references in papers |
| Molecular Formula | C10H12N2 |
| Molecular Weight | 160.22 g/mol |
| Exact Mass | 160.100048391 g/mol |
| Topological Polar Surface Area (TPSA) | 25.20 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 3471-05-4 |
| 3,4,5,6-Tetrahydro-2,3'-bipyridine |
| 3-(2,3,4,5-tetrahydropyridin-6-yl)pyridine |
| 2,3'-BIPYRIDINE, 3,4,5,6-TETRAHYDRO- |
| DYE103K23I |
| DTXSID50188266 |
| RefChem:112471 |
| DTXCID80110757 |
| 3-(3,4,5,6-tetrahydropyridin-2-yl)pyridine |
| BRN 0125981 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.9554 | 95.54% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7988 | 79.88% |
| OATP2B1 inhibitior | - | 0.8697 | 86.97% |
| OATP1B1 inhibitior | + | 0.9727 | 97.27% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9215 | 92.15% |
| P-glycoprotein inhibitior | - | 0.9942 | 99.42% |
| P-glycoprotein substrate | - | 0.9390 | 93.90% |
| CYP3A4 substrate | - | 0.6950 | 69.50% |
| CYP2C9 substrate | - | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.7828 | 78.28% |
| CYP3A4 inhibition | - | 0.7822 | 78.22% |
| CYP2C9 inhibition | - | 0.8610 | 86.10% |
| CYP2C19 inhibition | - | 0.9036 | 90.36% |
| CYP2D6 inhibition | - | 0.7916 | 79.16% |
| CYP1A2 inhibition | + | 0.8406 | 84.06% |
| CYP2C8 inhibition | - | 0.6049 | 60.49% |
| CYP inhibitory promiscuity | - | 0.5217 | 52.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7308 | 73.08% |
| Eye corrosion | - | 0.6775 | 67.75% |
| Eye irritation | + | 0.9435 | 94.35% |
| Skin irritation | + | 0.6265 | 62.65% |
| Skin corrosion | + | 0.6659 | 66.59% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3616 | 36.16% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7962 | 79.62% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7657 | 76.57% |
| Acute Oral Toxicity (c) | III | 0.6780 | 67.80% |
| Estrogen receptor binding | - | 0.7164 | 71.64% |
| Androgen receptor binding | - | 0.9406 | 94.06% |
| Thyroid receptor binding | - | 0.7736 | 77.36% |
| Glucocorticoid receptor binding | - | 0.7828 | 78.28% |
| Aromatase binding | - | 0.5342 | 53.42% |
| PPAR gamma | - | 0.5122 | 51.22% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.5730 | 57.30% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 |
107 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.27% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.83% | 98.95% |
| CHEMBL1075145 | P55072 | Transitional endoplasmic reticulum ATPase | 86.98% | 98.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.75% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.76% | 96.09% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 84.65% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.68% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 18985 |
| LOTUS | LTS0232392 |
| wikiData | Q19903288 |