15-[2-(1H-indol-3-yl)ethylamino]pentadecan-1-ol
| Internal ID | f99bd1bf-4fb3-4a34-b677-77572372fff7 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives |
| IUPAC Name | 15-[2-(1H-indol-3-yl)ethylamino]pentadecan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42N2O/c28-21-15-11-9-7-5-3-1-2-4-6-8-10-14-19-26-20-18-23-22-27-25-17-13-12-16-24(23)25/h12-13,16-17,22,26-28H,1-11,14-15,18-21H2 |
| InChI Key | UVEDAHXNGZHHLW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H42N2O |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.329713967 g/mol |
| Topological Polar Surface Area (TPSA) | 48.10 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 18 |
| CHEMBL1171492 |
![2D Structure of 15-[2-(1H-indol-3-yl)ethylamino]pentadecan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/15-2-1h-indol-3-ylethylaminopentadecan-1-ol.jpg "2D Structure of 15-[2-(1H-indol-3-yl)ethylamino]pentadecan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | - | 0.7545 | 75.45% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5286 | 52.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6060 | 60.60% |
| P-glycoprotein inhibitior | - | 0.6046 | 60.46% |
| P-glycoprotein substrate | + | 0.6100 | 61.00% |
| CYP3A4 substrate | + | 0.5222 | 52.22% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | + | 0.6034 | 60.34% |
| CYP3A4 inhibition | - | 0.9315 | 93.15% |
| CYP2C9 inhibition | - | 0.8879 | 88.79% |
| CYP2C19 inhibition | - | 0.9116 | 91.16% |
| CYP2D6 inhibition | - | 0.6567 | 65.67% |
| CYP1A2 inhibition | - | 0.6527 | 65.27% |
| CYP2C8 inhibition | - | 0.6471 | 64.71% |
| CYP inhibitory promiscuity | - | 0.8987 | 89.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7042 | 70.42% |
| Eye corrosion | - | 0.9557 | 95.57% |
| Eye irritation | - | 0.8171 | 81.71% |
| Skin irritation | - | 0.6434 | 64.34% |
| Skin corrosion | - | 0.8205 | 82.05% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9080 | 90.80% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6634 | 66.34% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8339 | 83.39% |
| Acute Oral Toxicity (c) | III | 0.6274 | 62.74% |
| Estrogen receptor binding | + | 0.5529 | 55.29% |
| Androgen receptor binding | - | 0.6563 | 65.63% |
| Thyroid receptor binding | + | 0.6516 | 65.16% |
| Glucocorticoid receptor binding | - | 0.5657 | 56.57% |
| Aromatase binding | + | 0.6085 | 60.85% |
| PPAR gamma | + | 0.6166 | 61.66% |
| Honey bee toxicity | - | 0.9589 | 95.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6186 | 61.86% |
| Fish aquatic toxicity | - | 0.8766 | 87.66% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.42% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.33% | 88.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.81% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 89.75% | 95.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.60% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.99% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.43% | 93.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.89% | 97.79% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 84.43% | 91.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.24% | 91.81% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.06% | 95.83% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.63% | 94.75% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.47% | 97.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.42% | 85.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.44% | 89.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.02% | 98.59% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.86% | 95.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.54% | 89.44% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.11% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46897304 |
| LOTUS | LTS0255242 |
| wikiData | Q105279788 |