N-[2-(1H-indol-3-yl)ethyl]octadeca-9,12-dien-1-amine
| Internal ID | 787ab7ae-476e-471c-8de8-b51b636e736a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives |
| IUPAC Name | N-[2-(1H-indol-3-yl)ethyl]octadeca-9,12-dien-1-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-29-24-22-26-25-30-28-21-18-17-20-27(26)28/h6-7,9-10,17-18,20-21,25,29-30H,2-5,8,11-16,19,22-24H2,1H3 |
| InChI Key | AEIDZDAUAKRQJO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44N2 |
| Molecular Weight | 408.70 g/mol |
| Exact Mass | 408.350449412 g/mol |
| Topological Polar Surface Area (TPSA) | 27.80 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.11 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[2-(1H-indol-3-yl)ethyl]octadeca-9,12-dien-1-amine](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-1h-indol-3-ylethyloctadeca-912-dien-1-amine.jpg "2D Structure of N-[2-(1H-indol-3-yl)ethyl]octadeca-9,12-dien-1-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.6797 | 67.97% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.7876 | 78.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8105 | 81.05% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8875 | 88.75% |
| P-glycoprotein inhibitior | + | 0.6809 | 68.09% |
| P-glycoprotein substrate | + | 0.7447 | 74.47% |
| CYP3A4 substrate | + | 0.5923 | 59.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5099 | 50.99% |
| CYP3A4 inhibition | - | 0.8149 | 81.49% |
| CYP2C9 inhibition | - | 0.8854 | 88.54% |
| CYP2C19 inhibition | - | 0.6896 | 68.96% |
| CYP2D6 inhibition | - | 0.7142 | 71.42% |
| CYP1A2 inhibition | + | 0.5823 | 58.23% |
| CYP2C8 inhibition | + | 0.5766 | 57.66% |
| CYP inhibitory promiscuity | - | 0.7331 | 73.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7092 | 70.92% |
| Eye corrosion | - | 0.9680 | 96.80% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.6345 | 63.45% |
| Skin corrosion | - | 0.7650 | 76.50% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8932 | 89.32% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7644 | 76.44% |
| skin sensitisation | - | 0.7780 | 77.80% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8698 | 86.98% |
| Acute Oral Toxicity (c) | III | 0.5996 | 59.96% |
| Estrogen receptor binding | + | 0.7810 | 78.10% |
| Androgen receptor binding | - | 0.5437 | 54.37% |
| Thyroid receptor binding | + | 0.6446 | 64.46% |
| Glucocorticoid receptor binding | - | 0.5566 | 55.66% |
| Aromatase binding | + | 0.5289 | 52.89% |
| PPAR gamma | + | 0.6639 | 66.39% |
| Honey bee toxicity | - | 0.9644 | 96.44% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9609 | 96.09% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.38% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.93% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.55% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.88% | 91.81% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.31% | 95.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 93.21% | 97.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.33% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.04% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.87% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.97% | 97.79% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.91% | 94.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.18% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.91% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.53% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.21% | 98.59% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.13% | 93.99% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.57% | 85.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.40% | 89.62% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.85% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.78% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.56% | 90.17% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 84.93% | 90.00% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 84.68% | 84.17% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.47% | 80.96% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.19% | 97.64% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 82.12% | 89.49% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.27% | 96.25% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.99% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75252208 |
| LOTUS | LTS0267383 |
| wikiData | Q104910083 |