1-[5-(12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
| Internal ID | 421b89ea-878f-4d44-bb1f-9312575e9000 |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids |
| IUPAC Name | 1-[5-(12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H35N3O2/c1-15(26)23-8-4-5-16(13-23)22-19-11-17(20-6-2-3-9-25(20)22)14-24-10-7-18(27)12-21(19)24/h13,17-22,27H,2-12,14H2,1H3 |
| InChI Key | KXTMZZFZSKVPPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H35N3O2 |
| Molecular Weight | 373.50 g/mol |
| Exact Mass | 373.27292737 g/mol |
| Topological Polar Surface Area (TPSA) | 47.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-[5-(12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/ba6fb340-8667-11ee-abb4-5b28dd27fefc.jpg "2D Structure of 1-[5-(12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.4947 | 49.47% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7479 | 74.79% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.9195 | 91.95% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.8843 | 88.43% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7936 | 79.36% |
| P-glycoprotein inhibitior | - | 0.8357 | 83.57% |
| P-glycoprotein substrate | + | 0.5503 | 55.03% |
| CYP3A4 substrate | + | 0.6229 | 62.29% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | + | 0.3825 | 38.25% |
| CYP3A4 inhibition | - | 0.9367 | 93.67% |
| CYP2C9 inhibition | - | 0.8522 | 85.22% |
| CYP2C19 inhibition | - | 0.7736 | 77.36% |
| CYP2D6 inhibition | - | 0.8614 | 86.14% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.7954 | 79.54% |
| CYP inhibitory promiscuity | - | 0.8682 | 86.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5691 | 56.91% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9723 | 97.23% |
| Skin irritation | - | 0.7388 | 73.88% |
| Skin corrosion | - | 0.9025 | 90.25% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4390 | 43.90% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8436 | 84.36% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4670 | 46.70% |
| Acute Oral Toxicity (c) | III | 0.6291 | 62.91% |
| Estrogen receptor binding | + | 0.6051 | 60.51% |
| Androgen receptor binding | + | 0.6105 | 61.05% |
| Thyroid receptor binding | - | 0.5496 | 54.96% |
| Glucocorticoid receptor binding | - | 0.5135 | 51.35% |
| Aromatase binding | - | 0.7598 | 75.98% |
| PPAR gamma | - | 0.5739 | 57.39% |
| Honey bee toxicity | - | 0.8718 | 87.18% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6663 | 66.63% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.16% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.41% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.72% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.81% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.83% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.73% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.76% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.98% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.88% | 93.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.51% | 95.50% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.06% | 96.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.31% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162954983 |
| LOTUS | LTS0195155 |
| wikiData | Q104170687 |