(E)-13-[5-[(E)-11-hydroxytridec-9-en-1,12-diynyl]furan-2-yl]tridec-4-en-1,12-diyn-3-ol
| Internal ID | fd12ab40-c29c-4061-94a8-85839ea859d6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (E)-13-[5-[(E)-11-hydroxytridec-9-en-1,12-diynyl]furan-2-yl]tridec-4-en-1,12-diyn-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O3/c1-3-27(31)21-17-13-9-5-7-11-15-19-23-29-25-26-30(33-29)24-20-16-12-8-6-10-14-18-22-28(32)4-2/h1-2,17-18,21-22,25-28,31-32H,5-16H2/b21-17+,22-18+ |
| InChI Key | MSEPEXPRPXXNRF-KSTNYAOJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H36O3 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 53.60 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of (E)-13-[5-[(E)-11-hydroxytridec-9-en-1,12-diynyl]furan-2-yl]tridec-4-en-1,12-diyn-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e-13-5-e-11-hydroxytridec-9-en-112-diynylfuran-2-yltridec-4-en-112-diyn-3-ol.jpg "2D Structure of (E)-13-[5-[(E)-11-hydroxytridec-9-en-1,12-diynyl]furan-2-yl]tridec-4-en-1,12-diyn-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9614 | 96.14% |
| Caco-2 | - | 0.8170 | 81.70% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5281 | 52.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8856 | 88.56% |
| P-glycoprotein inhibitior | + | 0.6874 | 68.74% |
| P-glycoprotein substrate | - | 0.9037 | 90.37% |
| CYP3A4 substrate | - | 0.5821 | 58.21% |
| CYP2C9 substrate | - | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.7034 | 70.34% |
| CYP3A4 inhibition | - | 0.7651 | 76.51% |
| CYP2C9 inhibition | - | 0.6764 | 67.64% |
| CYP2C19 inhibition | - | 0.5986 | 59.86% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.6284 | 62.84% |
| CYP2C8 inhibition | - | 0.6363 | 63.63% |
| CYP inhibitory promiscuity | + | 0.6816 | 68.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Danger | 0.4012 | 40.12% |
| Eye corrosion | - | 0.6202 | 62.02% |
| Eye irritation | - | 0.8760 | 87.60% |
| Skin irritation | + | 0.5207 | 52.07% |
| Skin corrosion | - | 0.7088 | 70.88% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8702 | 87.02% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | - | 0.5916 | 59.16% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8473 | 84.73% |
| Acute Oral Toxicity (c) | III | 0.7058 | 70.58% |
| Estrogen receptor binding | + | 0.7931 | 79.31% |
| Androgen receptor binding | - | 0.5733 | 57.33% |
| Thyroid receptor binding | + | 0.7126 | 71.26% |
| Glucocorticoid receptor binding | + | 0.6536 | 65.36% |
| Aromatase binding | + | 0.6681 | 66.81% |
| PPAR gamma | + | 0.6151 | 61.51% |
| Honey bee toxicity | - | 0.9182 | 91.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8461 | 84.61% |
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 | 97.50% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.78% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.28% | 98.95% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 89.16% | 92.95% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 83.55% | 96.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.43% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.28% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11408170 |
| LOTUS | LTS0208166 |
| wikiData | Q105171118 |