N-[2-(1H-indol-3-yl)ethyl]heptadecan-1-amine
| Internal ID | 9f996285-5035-46d8-8284-dc971354d150 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives |
| IUPAC Name | N-[2-(1H-indol-3-yl)ethyl]heptadecan-1-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-28-23-21-25-24-29-27-20-17-16-19-26(25)27/h16-17,19-20,24,28-29H,2-15,18,21-23H2,1H3 |
| InChI Key | WFMDVMYSLQQDKH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H46N2 |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.366099476 g/mol |
| Topological Polar Surface Area (TPSA) | 27.80 Ų |
| XlogP | 10.40 |
| Atomic LogP (AlogP) | 8.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 19 |
| CHEMBL1171481 |
![2D Structure of N-[2-(1H-indol-3-yl)ethyl]heptadecan-1-amine](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-1h-indol-3-ylethylheptadecan-1-amine.jpg "2D Structure of N-[2-(1H-indol-3-yl)ethyl]heptadecan-1-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.6090 | 60.90% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.8835 | 88.35% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6598 | 65.98% |
| P-glycoprotein inhibitior | - | 0.5790 | 57.90% |
| P-glycoprotein substrate | + | 0.8138 | 81.38% |
| CYP3A4 substrate | + | 0.5299 | 52.99% |
| CYP2C9 substrate | - | 0.8132 | 81.32% |
| CYP2D6 substrate | + | 0.6301 | 63.01% |
| CYP3A4 inhibition | - | 0.8359 | 83.59% |
| CYP2C9 inhibition | - | 0.9052 | 90.52% |
| CYP2C19 inhibition | - | 0.6893 | 68.93% |
| CYP2D6 inhibition | - | 0.7331 | 73.31% |
| CYP1A2 inhibition | + | 0.5984 | 59.84% |
| CYP2C8 inhibition | - | 0.5617 | 56.17% |
| CYP inhibitory promiscuity | - | 0.7956 | 79.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7236 | 72.36% |
| Eye corrosion | - | 0.9624 | 96.24% |
| Eye irritation | - | 0.8225 | 82.25% |
| Skin irritation | - | 0.6382 | 63.82% |
| Skin corrosion | - | 0.7458 | 74.58% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9020 | 90.20% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7244 | 72.44% |
| skin sensitisation | - | 0.7967 | 79.67% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7991 | 79.91% |
| Acute Oral Toxicity (c) | III | 0.5872 | 58.72% |
| Estrogen receptor binding | + | 0.5572 | 55.72% |
| Androgen receptor binding | - | 0.6563 | 65.63% |
| Thyroid receptor binding | + | 0.6782 | 67.82% |
| Glucocorticoid receptor binding | - | 0.6507 | 65.07% |
| Aromatase binding | + | 0.5801 | 58.01% |
| PPAR gamma | + | 0.6155 | 61.55% |
| Honey bee toxicity | - | 0.9768 | 97.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.8350 | 83.50% |
| Fish aquatic toxicity | + | 0.9134 | 91.34% |
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 | 98.82% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.20% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.59% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.22% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.32% | 97.79% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.04% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.80% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.21% | 95.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.14% | 88.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.71% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.16% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.86% | 97.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.61% | 93.99% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.39% | 90.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.03% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.81% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.50% | 92.86% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.38% | 97.64% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.11% | 89.62% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 83.03% | 90.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.83% | 85.94% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.75% | 80.96% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.33% | 99.17% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 80.74% | 84.17% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.56% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46897301 |
| LOTUS | LTS0169457 |
| wikiData | Q105304024 |