[5-(1-Chlorohex-3-en-5-ynyl)-2-(3-chloropent-1-enyl)oxolan-3-yl] acetate
| Internal ID | 944862ea-9f66-44af-b258-e527907072c0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | [5-(1-chlorohex-3-en-5-ynyl)-2-(3-chloropent-1-enyl)oxolan-3-yl] acetate |
| SMILES (Canonical) | CCC(C=CC1C(CC(O1)C(CC=CC#C)Cl)OC(=O)C)Cl |
| SMILES (Isomeric) | CCC(C=CC1C(CC(O1)C(CC=CC#C)Cl)OC(=O)C)Cl |
| InChI | InChI=1S/C17H22Cl2O3/c1-4-6-7-8-14(19)16-11-17(21-12(3)20)15(22-16)10-9-13(18)5-2/h1,6-7,9-10,13-17H,5,8,11H2,2-3H3 |
| InChI Key | VFEVOEOMQSLWCB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22Cl2O3 |
| Molecular Weight | 345.30 g/mol |
| Exact Mass | 344.0945999 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [5-(1-Chlorohex-3-en-5-ynyl)-2-(3-chloropent-1-enyl)oxolan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5-1-chlorohex-3-en-5-ynyl-2-3-chloropent-1-enyloxolan-3-yl-acetate.jpg "2D Structure of [5-(1-Chlorohex-3-en-5-ynyl)-2-(3-chloropent-1-enyl)oxolan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.5389 | 53.89% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6826 | 68.26% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8439 | 84.39% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6526 | 65.26% |
| P-glycoprotein inhibitior | - | 0.6915 | 69.15% |
| P-glycoprotein substrate | - | 0.7235 | 72.35% |
| CYP3A4 substrate | + | 0.6342 | 63.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.6834 | 68.34% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | + | 0.5832 | 58.32% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.5860 | 58.60% |
| CYP2C8 inhibition | - | 0.6266 | 62.66% |
| CYP inhibitory promiscuity | + | 0.6658 | 66.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7739 | 77.39% |
| Carcinogenicity (trinary) | Danger | 0.4206 | 42.06% |
| Eye corrosion | - | 0.8477 | 84.77% |
| Eye irritation | - | 0.9937 | 99.37% |
| Skin irritation | - | 0.6824 | 68.24% |
| Skin corrosion | - | 0.6693 | 66.93% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4176 | 41.76% |
| Micronuclear | - | 0.6452 | 64.52% |
| Hepatotoxicity | - | 0.5392 | 53.92% |
| skin sensitisation | - | 0.5423 | 54.23% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6448 | 64.48% |
| Acute Oral Toxicity (c) | III | 0.5951 | 59.51% |
| Estrogen receptor binding | + | 0.8435 | 84.35% |
| Androgen receptor binding | - | 0.7244 | 72.44% |
| Thyroid receptor binding | + | 0.6200 | 62.00% |
| Glucocorticoid receptor binding | + | 0.7456 | 74.56% |
| Aromatase binding | - | 0.5197 | 51.97% |
| PPAR gamma | + | 0.5983 | 59.83% |
| Honey bee toxicity | - | 0.7437 | 74.37% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 0.9489 | 94.89% |
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 | 95.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.18% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.63% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.60% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.34% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.95% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.83% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.15% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.07% | 93.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.54% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.40% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.11% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.09% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.86% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.02% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74408267 |
| LOTUS | LTS0267204 |
| wikiData | Q105285180 |