N-[2-(4-hydroxyphenyl)-2-oxoethyl]octadeca-9,12-dienamide
| Internal ID | 09f74612-1561-47e3-9e98-5266bdff7b1c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | N-[2-(4-hydroxyphenyl)-2-oxoethyl]octadeca-9,12-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-22-25(29)23-18-20-24(28)21-19-23/h6-7,9-10,18-21,28H,2-5,8,11-17,22H2,1H3,(H,27,30) |
| InChI Key | FHGZNIDQJQMEQT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H39NO3 |
| Molecular Weight | 413.60 g/mol |
| Exact Mass | 413.29299411 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of N-[2-(4-hydroxyphenyl)-2-oxoethyl]octadeca-9,12-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-4-hydroxyphenyl-2-oxoethyloctadeca-912-dienamide.jpg "2D Structure of N-[2-(4-hydroxyphenyl)-2-oxoethyl]octadeca-9,12-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.7686 | 76.86% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8603 | 86.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3955 | 39.55% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6560 | 65.60% |
| P-glycoprotein inhibitior | + | 0.6900 | 69.00% |
| P-glycoprotein substrate | - | 0.6301 | 63.01% |
| CYP3A4 substrate | - | 0.5082 | 50.82% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8332 | 83.32% |
| CYP3A4 inhibition | + | 0.7111 | 71.11% |
| CYP2C9 inhibition | - | 0.7721 | 77.21% |
| CYP2C19 inhibition | + | 0.5976 | 59.76% |
| CYP2D6 inhibition | + | 0.5682 | 56.82% |
| CYP1A2 inhibition | - | 0.6137 | 61.37% |
| CYP2C8 inhibition | + | 0.7654 | 76.54% |
| CYP inhibitory promiscuity | - | 0.6915 | 69.15% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6667 | 66.67% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9084 | 90.84% |
| Skin irritation | - | 0.7401 | 74.01% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4537 | 45.37% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5576 | 55.76% |
| skin sensitisation | - | 0.9036 | 90.36% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4852 | 48.52% |
| Acute Oral Toxicity (c) | III | 0.6815 | 68.15% |
| Estrogen receptor binding | + | 0.6395 | 63.95% |
| Androgen receptor binding | - | 0.6073 | 60.73% |
| Thyroid receptor binding | - | 0.5341 | 53.41% |
| Glucocorticoid receptor binding | - | 0.6903 | 69.03% |
| Aromatase binding | - | 0.5597 | 55.97% |
| PPAR gamma | + | 0.5200 | 52.00% |
| Honey bee toxicity | - | 0.9810 | 98.10% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.8278 | 82.78% |
| Fish aquatic toxicity | + | 0.9166 | 91.66% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.06% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.45% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.93% | 92.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.35% | 93.10% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.57% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.56% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.28% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.15% | 97.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.89% | 97.21% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.80% | 98.35% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.51% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.92% | 94.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.82% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.75% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.39% | 99.23% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.28% | 89.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.11% | 97.29% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.00% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.67% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.17% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.88% | 94.33% |
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 | 75302516 |
| LOTUS | LTS0243612 |
| wikiData | Q103819005 |