(E,1R)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-yn-1-ol
| Internal ID | d3741fd7-edc1-4453-bb4c-6d79e48c4cd7 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (E,1R)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-yn-1-ol |
| SMILES (Canonical) | CCC1C(CC=CCC(O1)C(CC=CC#C)O)Br |
| SMILES (Isomeric) | CC[C@@H]1[C@H](C/C=C\C[C@@H](O1)[C@@H](C/C=C/C#C)O)Br |
| InChI | InChI=1S/C15H21BrO2/c1-3-5-6-10-13(17)15-11-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15,17H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13+,14+,15+/m0/s1 |
| InChI Key | RXIQGLNKHUBBCS-LTTWHYBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21BrO2 |
| Molecular Weight | 313.23 g/mol |
| Exact Mass | 312.07249 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (E,1R)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-yn-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e1r-1-2r3s5z8r-3-bromo-2-ethyl-3478-tetrahydro-2h-oxocin-8-ylhex-3-en-5-yn-1-ol.jpg "2D Structure of (E,1R)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-yn-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.5560 | 55.60% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4253 | 42.53% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8686 | 86.86% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8408 | 84.08% |
| P-glycoprotein inhibitior | - | 0.9040 | 90.40% |
| P-glycoprotein substrate | - | 0.8752 | 87.52% |
| CYP3A4 substrate | - | 0.5097 | 50.97% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7797 | 77.97% |
| CYP3A4 inhibition | - | 0.8103 | 81.03% |
| CYP2C9 inhibition | - | 0.6543 | 65.43% |
| CYP2C19 inhibition | - | 0.5778 | 57.78% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | - | 0.6141 | 61.41% |
| CYP2C8 inhibition | - | 0.8000 | 80.00% |
| CYP inhibitory promiscuity | - | 0.6151 | 61.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6553 | 65.53% |
| Carcinogenicity (trinary) | Non-required | 0.4142 | 41.42% |
| Eye corrosion | - | 0.8989 | 89.89% |
| Eye irritation | - | 0.9897 | 98.97% |
| Skin irritation | - | 0.5796 | 57.96% |
| Skin corrosion | - | 0.8583 | 85.83% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4228 | 42.28% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | + | 0.5424 | 54.24% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6227 | 62.27% |
| Acute Oral Toxicity (c) | III | 0.6406 | 64.06% |
| Estrogen receptor binding | + | 0.5283 | 52.83% |
| Androgen receptor binding | - | 0.6867 | 68.67% |
| Thyroid receptor binding | - | 0.5133 | 51.33% |
| Glucocorticoid receptor binding | + | 0.6916 | 69.16% |
| Aromatase binding | - | 0.7501 | 75.01% |
| PPAR gamma | - | 0.5061 | 50.61% |
| Honey bee toxicity | - | 0.9191 | 91.91% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8594 | 85.94% |
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 | 96.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.96% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.72% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.56% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.53% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.04% | 89.00% |
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 | 14702828 |
| LOTUS | LTS0204522 |
| wikiData | Q104402947 |