Phormidinine A
| Internal ID | c5261379-465f-4cad-a72f-20be4ee87107 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | (2R,6E,8E)-12-pyridin-2-yldodeca-6,8-dien-2-ol |
| SMILES (Canonical) | CC(CCCC=CC=CCCCC1=CC=CC=N1)O |
| SMILES (Isomeric) | C[C@H](CCC/C=C/C=C/CCCC1=CC=CC=N1)O |
| InChI | InChI=1S/C17H25NO/c1-16(19)12-8-6-4-2-3-5-7-9-13-17-14-10-11-15-18-17/h2-5,10-11,14-16,19H,6-9,12-13H2,1H3/b4-2+,5-3+/t16-/m1/s1 |
| InChI Key | KUXJKPYGNYWXQB-AQPXMDQQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25NO |
| Molecular Weight | 259.40 g/mol |
| Exact Mass | 259.193614421 g/mol |
| Topological Polar Surface Area (TPSA) | 33.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| (2R,6E,8E)-12-pyridin-2-yldodeca-6,8-dien-2-ol |
| RefChem:173480 |
| 856240-88-5 |
| CHEBI:189265 |
| DTXSID601046295 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8033 | 80.33% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4185 | 41.85% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9188 | 91.88% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5930 | 59.30% |
| P-glycoprotein inhibitior | - | 0.9013 | 90.13% |
| P-glycoprotein substrate | - | 0.6706 | 67.06% |
| CYP3A4 substrate | - | 0.5293 | 52.93% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.7401 | 74.01% |
| CYP3A4 inhibition | - | 0.8929 | 89.29% |
| CYP2C9 inhibition | - | 0.8606 | 86.06% |
| CYP2C19 inhibition | - | 0.7607 | 76.07% |
| CYP2D6 inhibition | - | 0.8764 | 87.64% |
| CYP1A2 inhibition | - | 0.5261 | 52.61% |
| CYP2C8 inhibition | - | 0.7699 | 76.99% |
| CYP inhibitory promiscuity | - | 0.8870 | 88.70% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.7069 | 70.69% |
| Eye corrosion | - | 0.9399 | 93.99% |
| Eye irritation | - | 0.6989 | 69.89% |
| Skin irritation | + | 0.6589 | 65.89% |
| Skin corrosion | - | 0.5550 | 55.50% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7333 | 73.33% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5302 | 53.02% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7862 | 78.62% |
| Acute Oral Toxicity (c) | III | 0.5541 | 55.41% |
| Estrogen receptor binding | + | 0.5823 | 58.23% |
| Androgen receptor binding | - | 0.7697 | 76.97% |
| Thyroid receptor binding | + | 0.5878 | 58.78% |
| Glucocorticoid receptor binding | + | 0.6457 | 64.57% |
| Aromatase binding | - | 0.4926 | 49.26% |
| PPAR gamma | + | 0.7762 | 77.62% |
| Honey bee toxicity | - | 0.9537 | 95.37% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.8853 | 88.53% |
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 | 95.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.65% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.15% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.37% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.34% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.45% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.41% | 99.17% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 83.33% | 88.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.13% | 93.10% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.43% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.99% | 89.62% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.10% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21778133 |
| LOTUS | LTS0210395 |
| wikiData | Q77424081 |