6-Bromo-2-(3-bromopropa-1,2-dienyl)-5-(2-prop-1-enylcyclopropyl)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan
| Internal ID | 9069bd33-4bb4-4dab-8ee4-d7ddbb0724a4 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 6-bromo-2-(3-bromopropa-1,2-dienyl)-5-(2-prop-1-enylcyclopropyl)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan |
| SMILES (Canonical) | CC=CC1CC1C2=C(C3C(O2)CC(O3)C=C=CBr)Br |
| SMILES (Isomeric) | CC=CC1CC1C2=C(C3C(O2)CC(O3)C=C=CBr)Br |
| InChI | InChI=1S/C15H16Br2O2/c1-2-4-9-7-11(9)14-13(17)15-12(19-14)8-10(18-15)5-3-6-16/h2,4-6,9-12,15H,7-8H2,1H3 |
| InChI Key | DSVLSFOHBJOXOY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16Br2O2 |
| Molecular Weight | 388.09 g/mol |
| Exact Mass | 387.94966 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-Bromo-2-(3-bromopropa-1,2-dienyl)-5-(2-prop-1-enylcyclopropyl)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan](https://plantaedb.com/storage/docs/compounds/2023/11/0637cb30-8584-11ee-82b8-79cd32165da1.jpg "2D Structure of 6-Bromo-2-(3-bromopropa-1,2-dienyl)-5-(2-prop-1-enylcyclopropyl)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.5172 | 51.72% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4763 | 47.63% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6524 | 65.24% |
| P-glycoprotein inhibitior | - | 0.8903 | 89.03% |
| P-glycoprotein substrate | - | 0.7231 | 72.31% |
| CYP3A4 substrate | + | 0.5460 | 54.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7755 | 77.55% |
| CYP3A4 inhibition | - | 0.8199 | 81.99% |
| CYP2C9 inhibition | - | 0.6407 | 64.07% |
| CYP2C19 inhibition | - | 0.5527 | 55.27% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.5340 | 53.40% |
| CYP2C8 inhibition | - | 0.6544 | 65.44% |
| CYP inhibitory promiscuity | + | 0.7144 | 71.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7252 | 72.52% |
| Carcinogenicity (trinary) | Danger | 0.4481 | 44.81% |
| Eye corrosion | - | 0.9169 | 91.69% |
| Eye irritation | - | 0.9757 | 97.57% |
| Skin irritation | - | 0.6194 | 61.94% |
| Skin corrosion | - | 0.8566 | 85.66% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5810 | 58.10% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6425 | 64.25% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7285 | 72.85% |
| Acute Oral Toxicity (c) | III | 0.5190 | 51.90% |
| Estrogen receptor binding | + | 0.7329 | 73.29% |
| Androgen receptor binding | - | 0.5215 | 52.15% |
| Thyroid receptor binding | - | 0.5280 | 52.80% |
| Glucocorticoid receptor binding | + | 0.5897 | 58.97% |
| Aromatase binding | - | 0.5923 | 59.23% |
| PPAR gamma | + | 0.6235 | 62.35% |
| Honey bee toxicity | - | 0.6333 | 63.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6699 | 66.99% |
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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.33% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.51% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.08% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.84% | 92.51% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.76% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.74% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.92% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.28% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.86% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.31% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.30% | 97.14% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.53% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.11% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052586 |
| LOTUS | LTS0075053 |
| wikiData | Q104988053 |