2-(1H-indol-3-yl)ethyl (Z)-octadec-9-enoate
| Internal ID | 5b8d17b6-5ee6-489e-9faa-3895de740ea8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 2-(1H-indol-3-yl)ethyl (Z)-octadec-9-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(30)31-23-22-25-24-29-27-20-18-17-19-26(25)27/h9-10,17-20,24,29H,2-8,11-16,21-23H2,1H3/b10-9- |
| InChI Key | NTBOCCPBHWFULN-KTKRTIGZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H43NO2 |
| Molecular Weight | 425.60 g/mol |
| Exact Mass | 425.329379614 g/mol |
| Topological Polar Surface Area (TPSA) | 42.10 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 8.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5325 | 53.25% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.5361 | 53.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8389 | 83.89% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8870 | 88.70% |
| P-glycoprotein inhibitior | + | 0.7139 | 71.39% |
| P-glycoprotein substrate | - | 0.7253 | 72.53% |
| CYP3A4 substrate | + | 0.6127 | 61.27% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8191 | 81.91% |
| CYP3A4 inhibition | - | 0.6532 | 65.32% |
| CYP2C9 inhibition | + | 0.8163 | 81.63% |
| CYP2C19 inhibition | + | 0.8899 | 88.99% |
| CYP2D6 inhibition | - | 0.8728 | 87.28% |
| CYP1A2 inhibition | + | 0.8856 | 88.56% |
| CYP2C8 inhibition | + | 0.6798 | 67.98% |
| CYP inhibitory promiscuity | + | 0.8090 | 80.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6160 | 61.60% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.7619 | 76.19% |
| Skin irritation | - | 0.7664 | 76.64% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8378 | 83.78% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7289 | 72.89% |
| skin sensitisation | - | 0.7875 | 78.75% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6783 | 67.83% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9030 | 90.30% |
| Acute Oral Toxicity (c) | III | 0.6984 | 69.84% |
| Estrogen receptor binding | + | 0.7779 | 77.79% |
| Androgen receptor binding | - | 0.6509 | 65.09% |
| Thyroid receptor binding | - | 0.5322 | 53.22% |
| Glucocorticoid receptor binding | + | 0.5602 | 56.02% |
| Aromatase binding | - | 0.6128 | 61.28% |
| PPAR gamma | + | 0.5186 | 51.86% |
| Honey bee toxicity | - | 0.9487 | 94.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 99.08% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.28% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.22% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.09% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.75% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.45% | 94.62% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.95% | 91.81% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.94% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.99% | 90.17% |
| CHEMBL240 | Q12809 | HERG | 90.94% | 89.76% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.92% | 85.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.50% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.29% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.79% | 94.73% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.07% | 88.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.02% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.83% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.21% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.82% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.45% | 97.64% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.48% | 96.37% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.28% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14427319 |
| LOTUS | LTS0258592 |
| wikiData | Q105185352 |