2-Aminooctadeca-5,9,12,15-tetraen-3-ol
| Internal ID | ea34b857-7bbf-4646-beab-3418fc192150 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | 2-aminooctadeca-5,9,12,15-tetraen-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,14-15,17-18,20H,3,6,9,12-13,16,19H2,1-2H3 |
| InChI Key | PEVJDMWZXLRJSP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H31NO |
| Molecular Weight | 277.40 g/mol |
| Exact Mass | 277.240564612 g/mol |
| Topological Polar Surface Area (TPSA) | 46.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.5674 | 56.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6841 | 68.41% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6515 | 65.15% |
| P-glycoprotein inhibitior | - | 0.8510 | 85.10% |
| P-glycoprotein substrate | - | 0.9225 | 92.25% |
| CYP3A4 substrate | - | 0.6878 | 68.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4029 | 40.29% |
| CYP3A4 inhibition | - | 0.9147 | 91.47% |
| CYP2C9 inhibition | - | 0.9081 | 90.81% |
| CYP2C19 inhibition | - | 0.9139 | 91.39% |
| CYP2D6 inhibition | - | 0.7679 | 76.79% |
| CYP1A2 inhibition | + | 0.6301 | 63.01% |
| CYP2C8 inhibition | - | 0.9612 | 96.12% |
| CYP inhibitory promiscuity | - | 0.8567 | 85.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5912 | 59.12% |
| Eye corrosion | - | 0.5545 | 55.45% |
| Eye irritation | - | 0.9827 | 98.27% |
| Skin irritation | - | 0.6466 | 64.66% |
| Skin corrosion | - | 0.5827 | 58.27% |
| Ames mutagenesis | - | 0.7608 | 76.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4243 | 42.43% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6235 | 62.35% |
| skin sensitisation | - | 0.6606 | 66.06% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8150 | 81.50% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8972 | 89.72% |
| Acute Oral Toxicity (c) | III | 0.7772 | 77.72% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.9129 | 91.29% |
| Thyroid receptor binding | + | 0.6608 | 66.08% |
| Glucocorticoid receptor binding | + | 0.6412 | 64.12% |
| Aromatase binding | + | 0.5939 | 59.39% |
| PPAR gamma | + | 0.7726 | 77.26% |
| Honey bee toxicity | - | 0.9745 | 97.45% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.6078 | 60.78% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 87.35% | 90.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.91% | 97.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.18% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.57% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.31% | 87.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.56% | 97.25% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.47% | 90.24% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.35% | 93.31% |
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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| PubChem | 74052411 |
| LOTUS | LTS0007082 |
| wikiData | Q105207417 |