1-[5-[(1S,2R,8S,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
| Internal ID | 713dd343-493a-4e97-a211-1b0ad438521a |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids |
| IUPAC Name | 1-[5-[(1S,2R,8S,9R,10S)-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/C22H35N3O/c1-16(26)23-11-6-7-17(14-23)22-19-13-18(20-8-3-5-12-25(20)22)15-24-10-4-2-9-21(19)24/h14,18-22H,2-13,15H2,1H3/t18-,19+,20+,21-,22+/m0/s1 |
| InChI Key | HTZABNNPQGCYSI-AHJNKEMKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H35N3O |
| Molecular Weight | 357.50 g/mol |
| Exact Mass | 357.278012748 g/mol |
| Topological Polar Surface Area (TPSA) | 26.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-[5-[(1S,2R,8S,9R,10S)-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/e71d3030-8607-11ee-b51e-d153d9e54511.jpg "2D Structure of 1-[5-[(1S,2R,8S,9R,10S)-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 | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.6611 | 66.11% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4702 | 47.02% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9325 | 93.25% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.8617 | 86.17% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8380 | 83.80% |
| P-glycoprotein inhibitior | - | 0.7824 | 78.24% |
| P-glycoprotein substrate | - | 0.5311 | 53.11% |
| CYP3A4 substrate | + | 0.5920 | 59.20% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | + | 0.3829 | 38.29% |
| CYP3A4 inhibition | - | 0.8910 | 89.10% |
| CYP2C9 inhibition | - | 0.7418 | 74.18% |
| CYP2C19 inhibition | - | 0.5931 | 59.31% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | - | 0.7950 | 79.50% |
| CYP2C8 inhibition | - | 0.8483 | 84.83% |
| CYP inhibitory promiscuity | + | 0.5849 | 58.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6233 | 62.33% |
| Eye corrosion | - | 0.9571 | 95.71% |
| Eye irritation | - | 0.9004 | 90.04% |
| Skin irritation | - | 0.6716 | 67.16% |
| Skin corrosion | - | 0.8544 | 85.44% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6726 | 67.26% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8434 | 84.34% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5112 | 51.12% |
| Acute Oral Toxicity (c) | III | 0.4905 | 49.05% |
| Estrogen receptor binding | - | 0.5128 | 51.28% |
| Androgen receptor binding | + | 0.6069 | 60.69% |
| Thyroid receptor binding | - | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | - | 0.5058 | 50.58% |
| Aromatase binding | - | 0.8487 | 84.87% |
| PPAR gamma | - | 0.5992 | 59.92% |
| Honey bee toxicity | - | 0.8999 | 89.99% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7146 | 71.46% |
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 | 97.09% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.66% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.72% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.05% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.36% | 94.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.68% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.54% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.34% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.77% | 93.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.40% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.85% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.31% | 98.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.40% | 99.23% |
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 | 163189091 |
| LOTUS | LTS0120137 |
| wikiData | Q105033693 |