5aTHQ-9n
| Internal ID | 43dd934e-0da1-46dc-b104-8e89c6f0680c |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines |
| IUPAC Name | 5-nonyl-1,2,3,4-tetrahydroquinoline |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-11-16-12-9-14-18-17(16)13-10-15-19-18/h9,12,14,19H,2-8,10-11,13,15H2,1H3 |
| InChI Key | ZIASNLTUSWPFPK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H29N |
| Molecular Weight | 259.40 g/mol |
| Exact Mass | 259.229999929 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 5-nonyl-1,2,3,4-tetrahydroquinoline |
| RefChem:103530 |
| CHEBI:199481 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8987 | 89.87% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7489 | 74.89% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9607 | 96.07% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6419 | 64.19% |
| P-glycoprotein inhibitior | - | 0.8311 | 83.11% |
| P-glycoprotein substrate | - | 0.5411 | 54.11% |
| CYP3A4 substrate | - | 0.5238 | 52.38% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.6457 | 64.57% |
| CYP3A4 inhibition | + | 0.6267 | 62.67% |
| CYP2C9 inhibition | - | 0.8619 | 86.19% |
| CYP2C19 inhibition | - | 0.6259 | 62.59% |
| CYP2D6 inhibition | + | 0.7998 | 79.98% |
| CYP1A2 inhibition | + | 0.8757 | 87.57% |
| CYP2C8 inhibition | - | 0.7559 | 75.59% |
| CYP inhibitory promiscuity | - | 0.6469 | 64.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.8182 | 81.82% |
| Eye corrosion | - | 0.9527 | 95.27% |
| Eye irritation | + | 0.6949 | 69.49% |
| Skin irritation | - | 0.5958 | 59.58% |
| Skin corrosion | - | 0.6778 | 67.78% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8347 | 83.47% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5349 | 53.49% |
| skin sensitisation | - | 0.7838 | 78.38% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7217 | 72.17% |
| Acute Oral Toxicity (c) | III | 0.6552 | 65.52% |
| Estrogen receptor binding | + | 0.5413 | 54.13% |
| Androgen receptor binding | + | 0.5389 | 53.89% |
| Thyroid receptor binding | + | 0.7249 | 72.49% |
| Glucocorticoid receptor binding | - | 0.7696 | 76.96% |
| Aromatase binding | - | 0.6905 | 69.05% |
| PPAR gamma | + | 0.6695 | 66.95% |
| Honey bee toxicity | - | 0.9856 | 98.56% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6258 | 62.58% |
| 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 | 98.83% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.71% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 93.00% | 96.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.68% | 92.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.42% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.13% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.39% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.86% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.04% | 97.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.94% | 93.31% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 88.18% | 96.42% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 86.39% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.38% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.46% | 91.81% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.53% | 95.51% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.44% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.94% | 98.59% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.61% | 98.75% |
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 | 106778340 |
| LOTUS | LTS0059053 |
| wikiData | Q75066706 |