(5S)-5-[(1S,2E)-10,10-dibromo-1-hydroxydeca-2,9-dienyl]oxolan-2-one
| Internal ID | 2c833c92-3b05-4f15-a35c-9875c49bad04 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (5S)-5-[(1S,2E)-10,10-dibromo-1-hydroxydeca-2,9-dienyl]oxolan-2-one |
| SMILES (Canonical) | C1CC(=O)OC1C(C=CCCCCCC=C(Br)Br)O |
| SMILES (Isomeric) | C1CC(=O)O[C@@H]1[C@H](/C=C/CCCCCC=C(Br)Br)O |
| InChI | InChI=1S/C14H20Br2O3/c15-13(16)8-6-4-2-1-3-5-7-11(17)12-9-10-14(18)19-12/h5,7-8,11-12,17H,1-4,6,9-10H2/b7-5+/t11-,12-/m0/s1 |
| InChI Key | CHSPIILKMVACOK-YILIYONBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H20Br2O3 |
| Molecular Weight | 396.11 g/mol |
| Exact Mass | 395.97587 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (5S)-5-[(1S,2E)-10,10-dibromo-1-hydroxydeca-2,9-dienyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5s-5-1s2e-1010-dibromo-1-hydroxydeca-29-dienyloxolan-2-one.jpg "2D Structure of (5S)-5-[(1S,2E)-10,10-dibromo-1-hydroxydeca-2,9-dienyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.6230 | 62.30% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7627 | 76.27% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8865 | 88.65% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7870 | 78.70% |
| P-glycoprotein inhibitior | - | 0.8493 | 84.93% |
| P-glycoprotein substrate | - | 0.8853 | 88.53% |
| CYP3A4 substrate | + | 0.5117 | 51.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8295 | 82.95% |
| CYP3A4 inhibition | - | 0.7879 | 78.79% |
| CYP2C9 inhibition | - | 0.8250 | 82.50% |
| CYP2C19 inhibition | - | 0.7248 | 72.48% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | - | 0.8185 | 81.85% |
| CYP2C8 inhibition | - | 0.9094 | 90.94% |
| CYP inhibitory promiscuity | - | 0.8838 | 88.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8517 | 85.17% |
| Carcinogenicity (trinary) | Non-required | 0.4085 | 40.85% |
| Eye corrosion | - | 0.6949 | 69.49% |
| Eye irritation | - | 0.8054 | 80.54% |
| Skin irritation | - | 0.6947 | 69.47% |
| Skin corrosion | - | 0.8432 | 84.32% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4598 | 45.98% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | - | 0.6843 | 68.43% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7905 | 79.05% |
| Acute Oral Toxicity (c) | III | 0.6836 | 68.36% |
| Estrogen receptor binding | + | 0.5770 | 57.70% |
| Androgen receptor binding | - | 0.8459 | 84.59% |
| Thyroid receptor binding | - | 0.5145 | 51.45% |
| Glucocorticoid receptor binding | - | 0.4867 | 48.67% |
| Aromatase binding | - | 0.7065 | 70.65% |
| PPAR gamma | + | 0.7162 | 71.62% |
| Honey bee toxicity | - | 0.8606 | 86.06% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8506 | 85.06% |
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% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.89% | 99.17% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 90.92% | 92.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.32% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.94% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.94% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.72% | 92.88% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.56% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.07% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.27% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.95% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.42% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.28% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.22% | 96.38% |
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 | 51002896 |
| LOTUS | LTS0115261 |
| wikiData | Q104959224 |