5-(10,10-Dibromo-1-methoxydeca-2,9-dienyl)oxolan-2-one
| Internal ID | 7def56fd-50c0-42d1-8992-0396d78a79d3 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 5-(10,10-dibromo-1-methoxydeca-2,9-dienyl)oxolan-2-one |
| SMILES (Canonical) | COC(C=CCCCCCC=C(Br)Br)C1CCC(=O)O1 |
| SMILES (Isomeric) | COC(C=CCCCCCC=C(Br)Br)C1CCC(=O)O1 |
| InChI | InChI=1S/C15H22Br2O3/c1-19-12(13-10-11-15(18)20-13)8-6-4-2-3-5-7-9-14(16)17/h6,8-9,12-13H,2-5,7,10-11H2,1H3 |
| InChI Key | BIIOETBIMPWOIM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22Br2O3 |
| Molecular Weight | 410.14 g/mol |
| Exact Mass | 409.99152 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7203 | 72.03% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6627 | 66.27% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5314 | 53.14% |
| P-glycoprotein inhibitior | - | 0.7652 | 76.52% |
| P-glycoprotein substrate | - | 0.8117 | 81.17% |
| CYP3A4 substrate | + | 0.5764 | 57.64% |
| CYP2C9 substrate | - | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.8401 | 84.01% |
| CYP3A4 inhibition | - | 0.8189 | 81.89% |
| CYP2C9 inhibition | - | 0.8187 | 81.87% |
| CYP2C19 inhibition | - | 0.6321 | 63.21% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.6644 | 66.44% |
| CYP2C8 inhibition | - | 0.8550 | 85.50% |
| CYP inhibitory promiscuity | - | 0.6462 | 64.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8474 | 84.74% |
| Carcinogenicity (trinary) | Non-required | 0.4480 | 44.80% |
| Eye corrosion | - | 0.7766 | 77.66% |
| Eye irritation | - | 0.8315 | 83.15% |
| Skin irritation | - | 0.7595 | 75.95% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7619 | 76.19% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.7289 | 72.89% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6556 | 65.56% |
| Acute Oral Toxicity (c) | III | 0.6560 | 65.60% |
| Estrogen receptor binding | + | 0.6499 | 64.99% |
| Androgen receptor binding | - | 0.7565 | 75.65% |
| Thyroid receptor binding | + | 0.5387 | 53.87% |
| Glucocorticoid receptor binding | - | 0.4829 | 48.29% |
| Aromatase binding | - | 0.7487 | 74.87% |
| PPAR gamma | + | 0.5400 | 54.00% |
| Honey bee toxicity | - | 0.8491 | 84.91% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8395 | 83.95% |
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 | 95.79% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.09% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.82% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.60% | 92.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.39% | 94.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.81% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.72% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.11% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.57% | 92.88% |
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| PubChem | 75599694 |
| LOTUS | LTS0098256 |
| wikiData | Q104936516 |