(2R,3R,5S)-3-bromo-2-[(Z)-3-bromopent-1-enyl]-5-[(Z)-1-chlorohex-3-en-5-ynyl]oxolane
| Internal ID | 700f5134-1185-4e5c-bdd2-26724e5f5c2d |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | (2R,3R,5S)-3-bromo-2-[(Z)-3-bromopent-1-enyl]-5-[(Z)-1-chlorohex-3-en-5-ynyl]oxolane |
| SMILES (Canonical) | CCC(C=CC1C(CC(O1)C(CC=CC#C)Cl)Br)Br |
| SMILES (Isomeric) | CCC(/C=C\[C@@H]1[C@@H](C[C@H](O1)C(C/C=C\C#C)Cl)Br)Br |
| InChI | InChI=1S/C15H19Br2ClO/c1-3-5-6-7-13(18)15-10-12(17)14(19-15)9-8-11(16)4-2/h1,5-6,8-9,11-15H,4,7,10H2,2H3/b6-5-,9-8-/t11?,12-,13?,14-,15+/m1/s1 |
| InChI Key | ZKQZHWSHCZDGAY-UFBFGEEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19Br2ClO |
| Molecular Weight | 410.57 g/mol |
| Exact Mass | 409.94707 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R,3R,5S)-3-bromo-2-[(Z)-3-bromopent-1-enyl]-5-[(Z)-1-chlorohex-3-en-5-ynyl]oxolane](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r5s-3-bromo-2-z-3-bromopent-1-enyl-5-z-1-chlorohex-3-en-5-ynyloxolane.jpg "2D Structure of (2R,3R,5S)-3-bromo-2-[(Z)-3-bromopent-1-enyl]-5-[(Z)-1-chlorohex-3-en-5-ynyl]oxolane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.5426 | 54.26% |
| Blood Brain Barrier | + | 0.8771 | 87.71% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4931 | 49.31% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8352 | 83.52% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6307 | 63.07% |
| P-glycoprotein inhibitior | - | 0.8197 | 81.97% |
| P-glycoprotein substrate | - | 0.7659 | 76.59% |
| CYP3A4 substrate | + | 0.5868 | 58.68% |
| CYP2C9 substrate | + | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7953 | 79.53% |
| CYP3A4 inhibition | - | 0.8257 | 82.57% |
| CYP2C9 inhibition | + | 0.5414 | 54.14% |
| CYP2C19 inhibition | + | 0.7104 | 71.04% |
| CYP2D6 inhibition | - | 0.8872 | 88.72% |
| CYP1A2 inhibition | + | 0.5663 | 56.63% |
| CYP2C8 inhibition | - | 0.5728 | 57.28% |
| CYP inhibitory promiscuity | + | 0.8146 | 81.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5864 | 58.64% |
| Carcinogenicity (trinary) | Danger | 0.5563 | 55.63% |
| Eye corrosion | - | 0.7188 | 71.88% |
| Eye irritation | - | 0.9898 | 98.98% |
| Skin irritation | - | 0.5110 | 51.10% |
| Skin corrosion | - | 0.5839 | 58.39% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4693 | 46.93% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6141 | 61.41% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6356 | 63.56% |
| Acute Oral Toxicity (c) | III | 0.4808 | 48.08% |
| Estrogen receptor binding | + | 0.7451 | 74.51% |
| Androgen receptor binding | - | 0.7834 | 78.34% |
| Thyroid receptor binding | + | 0.5995 | 59.95% |
| Glucocorticoid receptor binding | + | 0.7376 | 73.76% |
| Aromatase binding | - | 0.6397 | 63.97% |
| PPAR gamma | + | 0.5431 | 54.31% |
| Honey bee toxicity | - | 0.7663 | 76.63% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9093 | 90.93% |
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 | 92.47% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.65% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.36% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.00% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.43% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.44% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.11% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.68% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.47% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.28% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.22% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.92% | 96.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.88% | 96.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.12% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.80% | 90.17% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 81.79% | 94.55% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.18% | 92.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.04% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25242925 |
| LOTUS | LTS0160695 |
| wikiData | Q105378674 |