Louludinium
| Internal ID | c1a8ed79-6dd4-47ec-97f0-d9c2f87f2609 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines |
| IUPAC Name | 8-methyl-5-[(7S)-7-methylnon-8-enyl]-2,3-dihydro-1H-indolizin-4-ium |
| SMILES (Canonical) | CC1=C2CCC[N+]2=C(C=C1)CCCCCCC(C)C=C |
| SMILES (Isomeric) | CC1=C2CCC[N+]2=C(C=C1)CCCCCC[C@H](C)C=C |
| InChI | InChI=1S/C19H30N/c1-4-16(2)10-7-5-6-8-11-18-14-13-17(3)19-12-9-15-20(18)19/h4,13-14,16H,1,5-12,15H2,2-3H3/q+1/t16-/m1/s1 |
| InChI Key | ADTBJKYFSAZGKT-MRXNPFEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H30N+ |
| Molecular Weight | 272.40 g/mol |
| Exact Mass | 272.237824961 g/mol |
| Topological Polar Surface Area (TPSA) | 3.90 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9444 | 94.44% |
| Caco-2 | + | 0.8564 | 85.64% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3311 | 33.11% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9366 | 93.66% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4502 | 45.02% |
| P-glycoprotein inhibitior | - | 0.6496 | 64.96% |
| P-glycoprotein substrate | - | 0.6600 | 66.00% |
| CYP3A4 substrate | + | 0.5527 | 55.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7307 | 73.07% |
| CYP3A4 inhibition | - | 0.9261 | 92.61% |
| CYP2C9 inhibition | - | 0.7833 | 78.33% |
| CYP2C19 inhibition | + | 0.5744 | 57.44% |
| CYP2D6 inhibition | - | 0.5297 | 52.97% |
| CYP1A2 inhibition | + | 0.5277 | 52.77% |
| CYP2C8 inhibition | - | 0.7928 | 79.28% |
| CYP inhibitory promiscuity | - | 0.6835 | 68.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6825 | 68.25% |
| Eye corrosion | - | 0.9607 | 96.07% |
| Eye irritation | - | 0.7925 | 79.25% |
| Skin irritation | - | 0.5900 | 59.00% |
| Skin corrosion | - | 0.7259 | 72.59% |
| Ames mutagenesis | - | 0.6883 | 68.83% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7597 | 75.97% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5732 | 57.32% |
| skin sensitisation | - | 0.8078 | 80.78% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7692 | 76.92% |
| Acute Oral Toxicity (c) | III | 0.6349 | 63.49% |
| Estrogen receptor binding | + | 0.5960 | 59.60% |
| Androgen receptor binding | - | 0.6327 | 63.27% |
| Thyroid receptor binding | + | 0.7296 | 72.96% |
| Glucocorticoid receptor binding | - | 0.5828 | 58.28% |
| Aromatase binding | - | 0.6800 | 68.00% |
| PPAR gamma | + | 0.6563 | 65.63% |
| Honey bee toxicity | - | 0.9275 | 92.75% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.97% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.20% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.45% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.88% | 93.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.73% | 97.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.41% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.89% | 93.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.48% | 92.51% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.10% | 87.45% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.32% | 96.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.81% | 93.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.41% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163184368 |
| LOTUS | LTS0186957 |
| wikiData | Q104909774 |