(2R,3S,5Z,8Z,10S)-3-bromo-10-[(Z)-but-1-en-3-ynyl]-2-ethyl-3,4,7,10-tetrahydro-2H-oxecine
| Internal ID | 56e4467b-29d7-4731-9c60-753c9f32c037 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (2R,3S,5Z,8Z,10S)-3-bromo-10-[(Z)-but-1-en-3-ynyl]-2-ethyl-3,4,7,10-tetrahydro-2H-oxecine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19BrO/c1-3-5-10-13-11-8-6-7-9-12-14(16)15(4-2)17-13/h1,5,7-11,13-15H,4,6,12H2,2H3/b9-7-,10-5-,11-8-/t13-,14+,15-/m1/s1 |
| InChI Key | KQEYHIDELOKBAL-QMRJKOCLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19BrO |
| Molecular Weight | 295.21 g/mol |
| Exact Mass | 294.06193 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2R,3S,5Z,8Z,10S)-3-bromo-10-[(Z)-but-1-en-3-ynyl]-2-ethyl-3,4,7,10-tetrahydro-2H-oxecine](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s5z8z10s-3-bromo-10-z-but-1-en-3-ynyl-2-ethyl-34710-tetrahydro-2h-oxecine.jpg "2D Structure of (2R,3S,5Z,8Z,10S)-3-bromo-10-[(Z)-but-1-en-3-ynyl]-2-ethyl-3,4,7,10-tetrahydro-2H-oxecine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5244 | 52.44% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4764 | 47.64% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8108 | 81.08% |
| P-glycoprotein inhibitior | - | 0.9090 | 90.90% |
| P-glycoprotein substrate | - | 0.8669 | 86.69% |
| CYP3A4 substrate | + | 0.5195 | 51.95% |
| CYP2C9 substrate | + | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.7832 | 78.32% |
| CYP3A4 inhibition | - | 0.8253 | 82.53% |
| CYP2C9 inhibition | - | 0.5590 | 55.90% |
| CYP2C19 inhibition | + | 0.5560 | 55.60% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | + | 0.5858 | 58.58% |
| CYP2C8 inhibition | - | 0.7381 | 73.81% |
| CYP inhibitory promiscuity | + | 0.7167 | 71.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5864 | 58.64% |
| Carcinogenicity (trinary) | Danger | 0.4164 | 41.64% |
| Eye corrosion | - | 0.7005 | 70.05% |
| Eye irritation | - | 0.9565 | 95.65% |
| Skin irritation | - | 0.5389 | 53.89% |
| Skin corrosion | - | 0.8007 | 80.07% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3969 | 39.69% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | + | 0.5764 | 57.64% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6361 | 63.61% |
| Acute Oral Toxicity (c) | III | 0.5638 | 56.38% |
| Estrogen receptor binding | - | 0.5971 | 59.71% |
| Androgen receptor binding | - | 0.7846 | 78.46% |
| Thyroid receptor binding | - | 0.6994 | 69.94% |
| Glucocorticoid receptor binding | - | 0.5155 | 51.55% |
| Aromatase binding | - | 0.6135 | 61.35% |
| PPAR gamma | - | 0.6642 | 66.42% |
| Honey bee toxicity | - | 0.8518 | 85.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8996 | 89.96% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.42% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.17% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.43% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.30% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.53% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.12% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162872642 |
| LOTUS | LTS0247280 |
| wikiData | Q105144518 |