Koreenceine A
| Internal ID | 0ce6d943-a479-4300-b590-de4d30fffe84 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | 6-[(E)-non-1-enyl]-2,3,4,5-tetrahydropyridine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H25N/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15-14/h8,11H,2-7,9-10,12-13H2,1H3/b11-8+ |
| InChI Key | YXJJGXZENUGDOF-DHZHZOJOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H25N |
| Molecular Weight | 207.35 g/mol |
| Exact Mass | 207.198699802 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.9668 | 96.68% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.3725 | 37.25% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.6718 | 67.18% |
| P-glycoprotein inhibitior | - | 0.9728 | 97.28% |
| P-glycoprotein substrate | - | 0.8231 | 82.31% |
| CYP3A4 substrate | - | 0.5534 | 55.34% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.9655 | 96.55% |
| CYP2C9 inhibition | - | 0.8479 | 84.79% |
| CYP2C19 inhibition | - | 0.7576 | 75.76% |
| CYP2D6 inhibition | - | 0.6520 | 65.20% |
| CYP1A2 inhibition | + | 0.6643 | 66.43% |
| CYP2C8 inhibition | - | 0.8627 | 86.27% |
| CYP inhibitory promiscuity | - | 0.8423 | 84.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6511 | 65.11% |
| Eye corrosion | + | 0.7907 | 79.07% |
| Eye irritation | + | 0.9679 | 96.79% |
| Skin irritation | + | 0.6866 | 68.66% |
| Skin corrosion | + | 0.8938 | 89.38% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7325 | 73.25% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5338 | 53.38% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7999 | 79.99% |
| Acute Oral Toxicity (c) | III | 0.7178 | 71.78% |
| Estrogen receptor binding | - | 0.6904 | 69.04% |
| Androgen receptor binding | - | 0.7165 | 71.65% |
| Thyroid receptor binding | - | 0.6607 | 66.07% |
| Glucocorticoid receptor binding | - | 0.6640 | 66.40% |
| Aromatase binding | - | 0.8311 | 83.11% |
| PPAR gamma | - | 0.5713 | 57.13% |
| Honey bee toxicity | - | 0.9828 | 98.28% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8853 | 88.53% |
| Fish aquatic toxicity | + | 0.8502 | 85.02% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.29% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.90% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.17% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.79% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.22% | 93.99% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.29% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.24% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.58% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.51% | 91.81% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.01% | 97.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.71% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683591 |
| LOTUS | LTS0138417 |
| wikiData | Q105104861 |