(2R,3aS,5S,6S,8E,10aS)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine
| Internal ID | f3b49991-6f0d-40d2-b969-702ff0ba8bc2 |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | (2R,3aS,5S,6S,8E,10aS)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20Br2O2/c1-2-13-12(17)7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3+/t5?,11-,12-,13-,14-,15-/m0/s1 |
| InChI Key | MFIOGNKPHIMUQN-GNWWKWHGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20Br2O2 |
| Molecular Weight | 392.13 g/mol |
| Exact Mass | 391.98096 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2R,3aS,5S,6S,8E,10aS)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine](https://plantaedb.com/storage/docs/compounds/2023/11/cid-162987677.jpg "2D Structure of (2R,3aS,5S,6S,8E,10aS)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6535 | 65.35% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4028 | 40.28% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8931 | 89.31% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8492 | 84.92% |
| P-glycoprotein inhibitior | - | 0.8755 | 87.55% |
| P-glycoprotein substrate | - | 0.8072 | 80.72% |
| CYP3A4 substrate | + | 0.5149 | 51.49% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7525 | 75.25% |
| CYP3A4 inhibition | - | 0.9392 | 93.92% |
| CYP2C9 inhibition | - | 0.6577 | 65.77% |
| CYP2C19 inhibition | + | 0.5246 | 52.46% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7561 | 75.61% |
| CYP inhibitory promiscuity | + | 0.6265 | 62.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7352 | 73.52% |
| Carcinogenicity (trinary) | Non-required | 0.3705 | 37.05% |
| Eye corrosion | - | 0.8935 | 89.35% |
| Eye irritation | - | 0.9777 | 97.77% |
| Skin irritation | - | 0.6199 | 61.99% |
| Skin corrosion | - | 0.8695 | 86.95% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6620 | 66.20% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.5765 | 57.65% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6423 | 64.23% |
| Acute Oral Toxicity (c) | III | 0.5874 | 58.74% |
| Estrogen receptor binding | + | 0.6886 | 68.86% |
| Androgen receptor binding | - | 0.7071 | 70.71% |
| Thyroid receptor binding | - | 0.5214 | 52.14% |
| Glucocorticoid receptor binding | - | 0.4830 | 48.30% |
| Aromatase binding | - | 0.5440 | 54.40% |
| PPAR gamma | - | 0.5965 | 59.65% |
| Honey bee toxicity | - | 0.7687 | 76.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8952 | 89.52% |
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 | 97.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.04% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.38% | 95.93% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.53% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162987677 |
| LOTUS | LTS0212640 |
| wikiData | Q105162705 |