3-Phenyl-6,7,8,9-tetrahydroquinolizin-5-ium-4-carboxylate
| Internal ID | 217e236d-7aef-4d07-ac77-2d14edaf34b7 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | 3-phenyl-6,7,8,9-tetrahydroquinolizin-5-ium-4-carboxylate |
| SMILES (Canonical) | C1CC[N+]2=C(C1)C=CC(=C2C(=O)[O-])C3=CC=CC=C3 |
| SMILES (Isomeric) | C1CC[N+]2=C(C1)C=CC(=C2C(=O)[O-])C3=CC=CC=C3 |
| InChI | InChI=1S/C16H15NO2/c18-16(19)15-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-17(13)15/h1-3,6-7,9-10H,4-5,8,11H2 |
| InChI Key | FTVBYMZJTQJEGA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H15NO2 |
| Molecular Weight | 253.29 g/mol |
| Exact Mass | 253.110278721 g/mol |
| Topological Polar Surface Area (TPSA) | 44.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | + | 0.7734 | 77.34% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8482 | 84.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9437 | 94.37% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7081 | 70.81% |
| P-glycoprotein inhibitior | - | 0.8615 | 86.15% |
| P-glycoprotein substrate | - | 0.9172 | 91.72% |
| CYP3A4 substrate | - | 0.5606 | 56.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.7425 | 74.25% |
| CYP2C9 inhibition | - | 0.6095 | 60.95% |
| CYP2C19 inhibition | - | 0.6220 | 62.20% |
| CYP2D6 inhibition | - | 0.8220 | 82.20% |
| CYP1A2 inhibition | + | 0.6201 | 62.01% |
| CYP2C8 inhibition | - | 0.8393 | 83.93% |
| CYP inhibitory promiscuity | + | 0.6441 | 64.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7114 | 71.14% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.6797 | 67.97% |
| Skin irritation | - | 0.6051 | 60.51% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6041 | 60.41% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9123 | 91.23% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7525 | 75.25% |
| Acute Oral Toxicity (c) | II | 0.6406 | 64.06% |
| Estrogen receptor binding | + | 0.7676 | 76.76% |
| Androgen receptor binding | - | 0.5227 | 52.27% |
| Thyroid receptor binding | + | 0.5822 | 58.22% |
| Glucocorticoid receptor binding | + | 0.7493 | 74.93% |
| Aromatase binding | + | 0.7752 | 77.52% |
| PPAR gamma | + | 0.8977 | 89.77% |
| Honey bee toxicity | - | 0.9300 | 93.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8472 | 84.72% |
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 | 97.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.85% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.77% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 88.15% | 96.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.86% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.22% | 95.50% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.92% | 92.51% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.23% | 93.56% |
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 | 21589587 |
| LOTUS | LTS0259798 |
| wikiData | Q105001329 |