[(2R,3S,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
| Internal ID | 581a25ee-a890-4859-b093-9eb2b89b0199 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | [(2R,3S,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+/t13-,14-,15+,17+/m1/s1 |
| InChI Key | TXPRZPDVUZCNLB-UCKXOIGTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H26O6 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL463173 |
![2D Structure of [(2R,3S,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/7-epi-pinolidoxin.jpg "2D Structure of [(2R,3S,4R,5E,9S)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7636 | 76.36% |
| Caco-2 | - | 0.5751 | 57.51% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7232 | 72.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5056 | 50.56% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6404 | 64.04% |
| CYP3A4 substrate | + | 0.5791 | 57.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8939 | 89.39% |
| CYP3A4 inhibition | - | 0.6781 | 67.81% |
| CYP2C9 inhibition | - | 0.8615 | 86.15% |
| CYP2C19 inhibition | - | 0.7818 | 78.18% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | - | 0.7300 | 73.00% |
| CYP inhibitory promiscuity | - | 0.9508 | 95.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8986 | 89.86% |
| Carcinogenicity (trinary) | Non-required | 0.6518 | 65.18% |
| Eye corrosion | - | 0.9629 | 96.29% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | - | 0.7202 | 72.02% |
| Skin corrosion | - | 0.8259 | 82.59% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4443 | 44.43% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4862 | 48.62% |
| Acute Oral Toxicity (c) | III | 0.4829 | 48.29% |
| Estrogen receptor binding | + | 0.6734 | 67.34% |
| Androgen receptor binding | - | 0.6850 | 68.50% |
| Thyroid receptor binding | - | 0.7154 | 71.54% |
| Glucocorticoid receptor binding | - | 0.5470 | 54.70% |
| Aromatase binding | - | 0.7201 | 72.01% |
| PPAR gamma | - | 0.7824 | 78.24% |
| Honey bee toxicity | - | 0.8997 | 89.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8360 | 83.60% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.92% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.99% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.30% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.51% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.70% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.08% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.87% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.91% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.70% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.72% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.57% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.37% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.14% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 40473197 |
| LOTUS | LTS0130031 |
| wikiData | Q105266908 |