N-[2-(1H-indol-3-yl)-2-oxoethyl]octadeca-9,12-dienamide
| Internal ID | 0fb8deeb-361c-48eb-b431-ece4f0e5ef17 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | N-[2-(1H-indol-3-yl)-2-oxoethyl]octadeca-9,12-dienamide |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)C1=CNC2=CC=CC=C21 |
| SMILES (Isomeric) | CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)C1=CNC2=CC=CC=C21 |
| InChI | InChI=1S/C28H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)30-23-27(31)25-22-29-26-20-18-17-19-24(25)26/h6-7,9-10,17-20,22,29H,2-5,8,11-16,21,23H2,1H3,(H,30,32) |
| InChI Key | FBHNNWNMUWXJQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40N2O2 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.308978523 g/mol |
| Topological Polar Surface Area (TPSA) | 62.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of N-[2-(1H-indol-3-yl)-2-oxoethyl]octadeca-9,12-dienamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-1h-indol-3-yl-2-oxoethyloctadeca-912-dienamide.jpg "2D Structure of N-[2-(1H-indol-3-yl)-2-oxoethyl]octadeca-9,12-dienamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7561 | 75.61% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5333 | 53.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7232 | 72.32% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9067 | 90.67% |
| P-glycoprotein inhibitior | + | 0.8141 | 81.41% |
| P-glycoprotein substrate | + | 0.5976 | 59.76% |
| CYP3A4 substrate | + | 0.5822 | 58.22% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | + | 0.5835 | 58.35% |
| CYP2C9 inhibition | - | 0.7414 | 74.14% |
| CYP2C19 inhibition | + | 0.5879 | 58.79% |
| CYP2D6 inhibition | - | 0.8200 | 82.00% |
| CYP1A2 inhibition | + | 0.7155 | 71.55% |
| CYP2C8 inhibition | + | 0.6027 | 60.27% |
| CYP inhibitory promiscuity | + | 0.7361 | 73.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6832 | 68.32% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9578 | 95.78% |
| Skin irritation | - | 0.8112 | 81.12% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8688 | 86.88% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5726 | 57.26% |
| skin sensitisation | - | 0.9036 | 90.36% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7694 | 76.94% |
| Acute Oral Toxicity (c) | III | 0.6615 | 66.15% |
| Estrogen receptor binding | + | 0.7374 | 73.74% |
| Androgen receptor binding | - | 0.5714 | 57.14% |
| Thyroid receptor binding | - | 0.5577 | 55.77% |
| Glucocorticoid receptor binding | + | 0.5942 | 59.42% |
| Aromatase binding | - | 0.5503 | 55.03% |
| PPAR gamma | + | 0.6575 | 65.75% |
| Honey bee toxicity | - | 0.9672 | 96.72% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6965 | 69.65% |
| Fish aquatic toxicity | + | 0.8211 | 82.11% |
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 | 99.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.62% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 96.81% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.70% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 94.40% | 97.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.29% | 91.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.65% | 99.23% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.47% | 85.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.58% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.36% | 97.79% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.91% | 96.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.73% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.66% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.92% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.83% | 87.45% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.44% | 92.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.93% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.40% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.82% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75302517 |
| LOTUS | LTS0179622 |
| wikiData | Q103818858 |