2-Acetyloxytridec-11-en-3,5,7,9-tetraynyl acetate
| Internal ID | d82c21f7-59f6-452a-9d49-09f1fc4cca62 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 2-acetyloxytridec-11-en-3,5,7,9-tetraynyl acetate |
| SMILES (Canonical) | CC=CC#CC#CC#CC#CC(COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC=CC#CC#CC#CC#CC(COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C17H14O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,17H,14H2,1-3H3 |
| InChI Key | CKVSEMPJEZBGHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O4 |
| Molecular Weight | 282.29 g/mol |
| Exact Mass | 282.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | - | 0.6292 | 62.92% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8194 | 81.94% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8959 | 89.59% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6110 | 61.10% |
| P-glycoprotein inhibitior | - | 0.7835 | 78.35% |
| P-glycoprotein substrate | - | 0.8096 | 80.96% |
| CYP3A4 substrate | - | 0.5066 | 50.66% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.6252 | 62.52% |
| CYP2C9 inhibition | - | 0.8760 | 87.60% |
| CYP2C19 inhibition | - | 0.9082 | 90.82% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.8537 | 85.37% |
| CYP2C8 inhibition | - | 0.9273 | 92.73% |
| CYP inhibitory promiscuity | - | 0.7635 | 76.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5740 | 57.40% |
| Carcinogenicity (trinary) | Non-required | 0.7156 | 71.56% |
| Eye corrosion | + | 0.5166 | 51.66% |
| Eye irritation | - | 0.9328 | 93.28% |
| Skin irritation | - | 0.5985 | 59.85% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5637 | 56.37% |
| Micronuclear | - | 0.7926 | 79.26% |
| Hepatotoxicity | - | 0.5513 | 55.13% |
| skin sensitisation | + | 0.7163 | 71.63% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.8041 | 80.41% |
| Acute Oral Toxicity (c) | III | 0.6230 | 62.30% |
| Estrogen receptor binding | - | 0.6500 | 65.00% |
| Androgen receptor binding | - | 0.6316 | 63.16% |
| Thyroid receptor binding | + | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | - | 0.5229 | 52.29% |
| Aromatase binding | - | 0.5335 | 53.35% |
| PPAR gamma | + | 0.6500 | 65.00% |
| Honey bee toxicity | - | 0.7410 | 74.10% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.8451 | 84.51% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.60% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.14% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.92% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.56% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.08% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162919914 |
| LOTUS | LTS0176398 |
| wikiData | Q104962942 |