(2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine
| Internal ID | 9c92119d-195f-4939-9202-8d4b793c8ef6 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20Br2O2/c1-2-13-12(17)10-15-14(19-13)8-4-3-6-11(18-15)7-5-9-16/h3-4,7,9,11-15H,2,6,8,10H2,1H3/t5?,11-,12+,13-,14+,15+/m1/s1 |
| InChI Key | IYISXRFGBKUBQG-CPMYSYMXSA-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,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine](https://plantaedb.com/storage/docs/compounds/2023/11/cid-162875706.jpg "2D Structure of (2R,3S,4aS,6R,10aS)-3-bromo-6-(3-bromopropa-1,2-dienyl)-2-ethyl-2,3,4,4a,6,7,10,10a-octahydropyrano[3,2-b]oxocine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.6652 | 66.52% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.3871 | 38.71% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8767 | 87.67% |
| P-glycoprotein inhibitior | - | 0.8678 | 86.78% |
| P-glycoprotein substrate | - | 0.8149 | 81.49% |
| CYP3A4 substrate | + | 0.5178 | 51.78% |
| CYP2C9 substrate | - | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.7316 | 73.16% |
| CYP3A4 inhibition | - | 0.8852 | 88.52% |
| CYP2C9 inhibition | - | 0.6732 | 67.32% |
| CYP2C19 inhibition | - | 0.5291 | 52.91% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.5560 | 55.60% |
| CYP2C8 inhibition | - | 0.7547 | 75.47% |
| CYP inhibitory promiscuity | - | 0.5116 | 51.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7752 | 77.52% |
| Carcinogenicity (trinary) | Non-required | 0.5455 | 54.55% |
| Eye corrosion | - | 0.8652 | 86.52% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | - | 0.6063 | 60.63% |
| Skin corrosion | - | 0.9035 | 90.35% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6863 | 68.63% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | + | 0.4942 | 49.42% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6126 | 61.26% |
| Acute Oral Toxicity (c) | III | 0.6614 | 66.14% |
| Estrogen receptor binding | + | 0.5816 | 58.16% |
| Androgen receptor binding | - | 0.6616 | 66.16% |
| Thyroid receptor binding | - | 0.5116 | 51.16% |
| Glucocorticoid receptor binding | + | 0.6068 | 60.68% |
| Aromatase binding | - | 0.6178 | 61.78% |
| PPAR gamma | - | 0.5163 | 51.63% |
| Honey bee toxicity | - | 0.7390 | 73.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8553 | 85.53% |
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 | 97.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.81% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.72% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.40% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.80% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.35% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.45% | 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 | 162875706 |
| LOTUS | LTS0206639 |
| wikiData | Q105122769 |