5aTHQ-10i
| Internal ID | e52235e0-28e2-43c5-bc90-a20b7e5b276e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines |
| IUPAC Name | 5-(8-methylnonyl)-1,2,3,4-tetrahydroquinoline |
| SMILES (Canonical) | CC(C)CCCCCCCC1=C2CCCNC2=CC=C1 |
| SMILES (Isomeric) | CC(C)CCCCCCCC1=C2CCCNC2=CC=C1 |
| InChI | InChI=1S/C19H31N/c1-16(2)10-6-4-3-5-7-11-17-12-8-14-19-18(17)13-9-15-20-19/h8,12,14,16,20H,3-7,9-11,13,15H2,1-2H3 |
| InChI Key | YHMSPDDFJVAJHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H31N |
| Molecular Weight | 273.50 g/mol |
| Exact Mass | 273.245649993 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 5-(8-methylnonyl)-1,2,3,4-tetrahydroquinoline |
| RefChem:103527 |
| CHEBI:218466 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.8495 | 84.95% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.7634 | 76.34% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9735 | 97.35% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5065 | 50.65% |
| P-glycoprotein inhibitior | - | 0.7336 | 73.36% |
| P-glycoprotein substrate | + | 0.5273 | 52.73% |
| CYP3A4 substrate | + | 0.5212 | 52.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.6311 | 63.11% |
| CYP3A4 inhibition | - | 0.5967 | 59.67% |
| CYP2C9 inhibition | - | 0.8266 | 82.66% |
| CYP2C19 inhibition | - | 0.6136 | 61.36% |
| CYP2D6 inhibition | + | 0.7570 | 75.70% |
| CYP1A2 inhibition | + | 0.8329 | 83.29% |
| CYP2C8 inhibition | - | 0.9173 | 91.73% |
| CYP inhibitory promiscuity | - | 0.8605 | 86.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.8145 | 81.45% |
| Eye corrosion | - | 0.9600 | 96.00% |
| Eye irritation | - | 0.5372 | 53.72% |
| Skin irritation | - | 0.6076 | 60.76% |
| Skin corrosion | - | 0.6144 | 61.44% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8336 | 83.36% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7565 | 75.65% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8279 | 82.79% |
| Acute Oral Toxicity (c) | III | 0.6416 | 64.16% |
| Estrogen receptor binding | - | 0.4775 | 47.75% |
| Androgen receptor binding | - | 0.5143 | 51.43% |
| Thyroid receptor binding | + | 0.8231 | 82.31% |
| Glucocorticoid receptor binding | - | 0.7447 | 74.47% |
| Aromatase binding | - | 0.7553 | 75.53% |
| PPAR gamma | + | 0.6852 | 68.52% |
| Honey bee toxicity | - | 0.9657 | 96.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9511 | 95.11% |
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 | 98.82% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.75% | 93.99% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.51% | 93.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.33% | 97.09% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 91.09% | 95.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.80% | 89.63% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.11% | 88.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.05% | 94.73% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.71% | 96.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.29% | 97.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.33% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.29% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.19% | 86.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.90% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.60% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.50% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.32% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.13% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.72% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132577789 |
| LOTUS | LTS0152251 |
| wikiData | Q77566518 |