[(2S,3R,5R)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(1Z,3E)-penta-1,3-dienyl]oxolan-3-yl] acetate
| Internal ID | a7d232db-e562-485e-a87e-68c740fddd62 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | [(2S,3R,5R)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(1Z,3E)-penta-1,3-dienyl]oxolan-3-yl] acetate |
| SMILES (Canonical) | CC=CC=CC1C(CC(O1)C(CC=CC#C)Cl)OC(=O)C |
| SMILES (Isomeric) | C/C=C/C=C\[C@H]1[C@@H](C[C@@H](O1)[C@@H](C/C=C\C#C)Cl)OC(=O)C |
| InChI | InChI=1S/C17H21ClO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h1,5-9,11,14-17H,10,12H2,2-3H3/b7-5+,8-6-,11-9-/t14-,15+,16-,17-/m1/s1 |
| InChI Key | YXOOXRMKKQERSU-DOBBUTPTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H21ClO3 |
| Molecular Weight | 308.80 g/mol |
| Exact Mass | 308.1179222 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,5R)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(1Z,3E)-penta-1,3-dienyl]oxolan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r5r-5-z1r-1-chlorohex-3-en-5-ynyl-2-1z3e-penta-13-dienyloxolan-3-yl-acetate.jpg "2D Structure of [(2S,3R,5R)-5-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-[(1Z,3E)-penta-1,3-dienyl]oxolan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.7628 | 76.28% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7297 | 72.97% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6548 | 65.48% |
| P-glycoprotein inhibitior | - | 0.7465 | 74.65% |
| P-glycoprotein substrate | - | 0.7502 | 75.02% |
| CYP3A4 substrate | + | 0.6355 | 63.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.6306 | 63.06% |
| CYP2C9 inhibition | - | 0.8714 | 87.14% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.6487 | 64.87% |
| CYP2C8 inhibition | - | 0.6534 | 65.34% |
| CYP inhibitory promiscuity | + | 0.6308 | 63.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7367 | 73.67% |
| Carcinogenicity (trinary) | Danger | 0.4804 | 48.04% |
| Eye corrosion | - | 0.7952 | 79.52% |
| Eye irritation | - | 0.9781 | 97.81% |
| Skin irritation | - | 0.6843 | 68.43% |
| Skin corrosion | - | 0.6587 | 65.87% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7197 | 71.97% |
| Micronuclear | - | 0.6252 | 62.52% |
| Hepatotoxicity | + | 0.5610 | 56.10% |
| skin sensitisation | - | 0.5718 | 57.18% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6203 | 62.03% |
| Acute Oral Toxicity (c) | III | 0.5408 | 54.08% |
| Estrogen receptor binding | + | 0.8610 | 86.10% |
| Androgen receptor binding | - | 0.7098 | 70.98% |
| Thyroid receptor binding | - | 0.5367 | 53.67% |
| Glucocorticoid receptor binding | + | 0.6764 | 67.64% |
| Aromatase binding | - | 0.6447 | 64.47% |
| PPAR gamma | + | 0.5203 | 52.03% |
| Honey bee toxicity | - | 0.7445 | 74.45% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| Fish aquatic toxicity | + | 0.9269 | 92.69% |
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 | 95.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.72% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.68% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.94% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.41% | 99.17% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.29% | 97.53% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.26% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.25% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.80% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.57% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.00% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.20% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162893827 |
| LOTUS | LTS0089481 |
| wikiData | Q105027903 |