(2R,3R,5R)-5-[(1S)-1-bromopropyl]-3-chloro-2-[(2Z,5E)-octa-2,5-dien-7-ynyl]oxolane
| Internal ID | 6583cc6e-ade0-4256-a26f-5ab0f1382114 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (2R,3R,5R)-5-[(1S)-1-bromopropyl]-3-chloro-2-[(2Z,5E)-octa-2,5-dien-7-ynyl]oxolane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20BrClO/c1-3-5-6-7-8-9-10-14-13(17)11-15(18-14)12(16)4-2/h1,5-6,8-9,12-15H,4,7,10-11H2,2H3/b6-5+,9-8-/t12-,13+,14+,15+/m0/s1 |
| InChI Key | CUPRGZVKNKNTTN-LDISCDDKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20BrClO |
| Molecular Weight | 331.67 g/mol |
| Exact Mass | 330.03861 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R,3R,5R)-5-[(1S)-1-bromopropyl]-3-chloro-2-[(2Z,5E)-octa-2,5-dien-7-ynyl]oxolane](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r5r-5-1s-1-bromopropyl-3-chloro-2-2z5e-octa-25-dien-7-ynyloxolane.jpg "2D Structure of (2R,3R,5R)-5-[(1S)-1-bromopropyl]-3-chloro-2-[(2Z,5E)-octa-2,5-dien-7-ynyl]oxolane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.7698 | 76.98% |
| Blood Brain Barrier | + | 0.8771 | 87.71% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4536 | 45.36% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.7959 | 79.59% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7142 | 71.42% |
| P-glycoprotein inhibitior | - | 0.8336 | 83.36% |
| P-glycoprotein substrate | - | 0.7877 | 78.77% |
| CYP3A4 substrate | + | 0.5409 | 54.09% |
| CYP2C9 substrate | + | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7953 | 79.53% |
| CYP3A4 inhibition | - | 0.8609 | 86.09% |
| CYP2C9 inhibition | - | 0.5199 | 51.99% |
| CYP2C19 inhibition | + | 0.6464 | 64.64% |
| CYP2D6 inhibition | - | 0.8868 | 88.68% |
| CYP1A2 inhibition | + | 0.5113 | 51.13% |
| CYP2C8 inhibition | - | 0.7211 | 72.11% |
| CYP inhibitory promiscuity | + | 0.7797 | 77.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6064 | 60.64% |
| Carcinogenicity (trinary) | Danger | 0.4836 | 48.36% |
| Eye corrosion | - | 0.7923 | 79.23% |
| Eye irritation | - | 0.9828 | 98.28% |
| Skin irritation | - | 0.5517 | 55.17% |
| Skin corrosion | - | 0.7002 | 70.02% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7266 | 72.66% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5271 | 52.71% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5543 | 55.43% |
| Acute Oral Toxicity (c) | III | 0.5343 | 53.43% |
| Estrogen receptor binding | + | 0.8188 | 81.88% |
| Androgen receptor binding | - | 0.7704 | 77.04% |
| Thyroid receptor binding | + | 0.6638 | 66.38% |
| Glucocorticoid receptor binding | + | 0.6978 | 69.78% |
| Aromatase binding | - | 0.5527 | 55.27% |
| PPAR gamma | - | 0.6290 | 62.90% |
| Honey bee toxicity | - | 0.6034 | 60.34% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9602 | 96.02% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.87% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.23% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.37% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.19% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.78% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.10% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.89% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.48% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.59% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.10% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 132516924 |
| LOTUS | LTS0123935 |
| wikiData | Q104970412 |