2-Azaniumyl-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoate
| Internal ID | 4ab2aef4-c03b-4296-b58d-14565e7b9700 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-azaniumyl-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25N3O3/c1-12-8-10-19(2)11-13(12)6-7-15(20)18-9-4-3-5-14(17)16(21)22/h8,10-11,14H,3-7,9,17H2,1-2H3,(H-,18,20,21,22)/p+1 |
| InChI Key | SWQPGYZKINUDMG-UHFFFAOYSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26N3O3+ |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.19741670 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-Azaniumyl-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-azaniumyl-6-3-14-dimethylpyridin-1-ium-3-ylpropanoylaminohexanoate.jpg "2D Structure of 2-Azaniumyl-6-[3-(1,4-dimethylpyridin-1-ium-3-yl)propanoylamino]hexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4881 | 48.81% |
| Caco-2 | - | 0.6265 | 62.65% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7761 | 77.61% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8334 | 83.34% |
| P-glycoprotein substrate | + | 0.6090 | 60.90% |
| CYP3A4 substrate | + | 0.5679 | 56.79% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8435 | 84.35% |
| CYP3A4 inhibition | - | 0.8919 | 89.19% |
| CYP2C9 inhibition | - | 0.8671 | 86.71% |
| CYP2C19 inhibition | - | 0.8451 | 84.51% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.8752 | 87.52% |
| CYP2C8 inhibition | - | 0.7753 | 77.53% |
| CYP inhibitory promiscuity | - | 0.9416 | 94.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6799 | 67.99% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9929 | 99.29% |
| Skin irritation | - | 0.7997 | 79.97% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4233 | 42.33% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.9186 | 91.86% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6808 | 68.08% |
| Acute Oral Toxicity (c) | III | 0.6271 | 62.71% |
| Estrogen receptor binding | + | 0.6217 | 62.17% |
| Androgen receptor binding | - | 0.5753 | 57.53% |
| Thyroid receptor binding | + | 0.5463 | 54.63% |
| Glucocorticoid receptor binding | + | 0.5825 | 58.25% |
| Aromatase binding | - | 0.5325 | 53.25% |
| PPAR gamma | + | 0.8008 | 80.08% |
| Honey bee toxicity | - | 0.8861 | 88.61% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4707 | 47.07% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.59% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.83% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.76% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.89% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.89% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.34% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.58% | 90.24% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.85% | 94.80% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.06% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.05% | 90.71% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.23% | 93.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.80% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.30% | 96.90% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.05% | 98.59% |
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 | 23426481 |
| LOTUS | LTS0029844 |
| wikiData | Q105262828 |