Ircinin
| Internal ID | 412ffc86-0f2e-458f-82a7-29362f3f8a10 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (5Z)-5-[(E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnon-6-enylidene]-4-hydroxy-3-methylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h7,10-13,15-16,18,26H,4-6,8-9,14H2,1-3H3/b17-7+,23-12- |
| InChI Key | GOKZWKYAKOVREM-IDGCABQSSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C25H30O5 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| ircinin |
| SCHEMBL30978007 |
| BDBM50456399 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | - | 0.5202 | 52.02% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6643 | 66.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7828 | 78.28% |
| OATP1B3 inhibitior | + | 0.8814 | 88.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7157 | 71.57% |
| P-glycoprotein inhibitior | + | 0.8657 | 86.57% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6684 | 66.84% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.6293 | 62.93% |
| CYP2C9 inhibition | - | 0.8597 | 85.97% |
| CYP2C19 inhibition | - | 0.6802 | 68.02% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.5118 | 51.18% |
| CYP2C8 inhibition | + | 0.5393 | 53.93% |
| CYP inhibitory promiscuity | - | 0.8841 | 88.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8439 | 84.39% |
| Carcinogenicity (trinary) | Non-required | 0.5323 | 53.23% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.5667 | 56.67% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8116 | 81.16% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8157 | 81.57% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7482 | 74.82% |
| Acute Oral Toxicity (c) | III | 0.5304 | 53.04% |
| Estrogen receptor binding | + | 0.5525 | 55.25% |
| Androgen receptor binding | + | 0.6238 | 62.38% |
| Thyroid receptor binding | + | 0.6089 | 60.89% |
| Glucocorticoid receptor binding | + | 0.8031 | 80.31% |
| Aromatase binding | + | 0.5962 | 59.62% |
| PPAR gamma | + | 0.7489 | 74.89% |
| Honey bee toxicity | - | 0.7559 | 75.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9903 | 99.03% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta |
794.33 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.53% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.50% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.53% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.19% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.10% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.25% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.04% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.63% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.22% | 93.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.36% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.58% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.11% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.74% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.32% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54679359 |
| LOTUS | LTS0273632 |
| wikiData | Q104397055 |