(2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide
| Internal ID | 1a002285-c04a-4cff-bdcc-32e5f6ecf468 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H44N6O/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-14-25(33)29-17-15-24-19-32(20-31(24)5)18-8-16-30-26(27)28/h9,11,13-14,19-20,23H,6-8,10,12,15-18H2,1-5H3,(H4-,27,28,29,30,33)/p+1/b14-13+,22-11+ |
| InChI Key | XPGMWBCFGKZYSP-VEWXJADKSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C26H45N6O+ |
| Molecular Weight | 457.70 g/mol |
| Exact Mass | 457.36548508 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide](https://plantaedb.com/storage/docs/compounds/2023/11/stellettazole-a.jpg "2D Structure of (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9488 | 94.88% |
| Caco-2 | - | 0.7155 | 71.55% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.4407 | 44.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9447 | 94.47% |
| P-glycoprotein inhibitior | + | 0.7799 | 77.99% |
| P-glycoprotein substrate | + | 0.7833 | 78.33% |
| CYP3A4 substrate | + | 0.6599 | 65.99% |
| CYP2C9 substrate | + | 0.6016 | 60.16% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.7797 | 77.97% |
| CYP2C9 inhibition | - | 0.7767 | 77.67% |
| CYP2C19 inhibition | - | 0.6975 | 69.75% |
| CYP2D6 inhibition | - | 0.7753 | 77.53% |
| CYP1A2 inhibition | - | 0.7612 | 76.12% |
| CYP2C8 inhibition | - | 0.6578 | 65.78% |
| CYP inhibitory promiscuity | - | 0.9369 | 93.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6049 | 60.49% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9549 | 95.49% |
| Skin irritation | - | 0.7529 | 75.29% |
| Skin corrosion | - | 0.8841 | 88.41% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6991 | 69.91% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6174 | 61.74% |
| Acute Oral Toxicity (c) | III | 0.6322 | 63.22% |
| Estrogen receptor binding | - | 0.5091 | 50.91% |
| Androgen receptor binding | + | 0.5910 | 59.10% |
| Thyroid receptor binding | + | 0.7223 | 72.23% |
| Glucocorticoid receptor binding | + | 0.6473 | 64.73% |
| Aromatase binding | + | 0.6015 | 60.15% |
| PPAR gamma | + | 0.5671 | 56.71% |
| Honey bee toxicity | - | 0.8230 | 82.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8256 | 82.56% |
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 | 99.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.68% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.61% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.35% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.11% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.85% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.32% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.28% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.27% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.20% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.02% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.32% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.69% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.47% | 96.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.44% | 96.90% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 83.25% | 88.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.44% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.78% | 89.34% |
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 | 100927970 |
| LOTUS | LTS0124946 |
| wikiData | Q105338328 |