Irlixjljaaxrfk-gchfjxrnsa-
| Internal ID | dff752c6-e163-42a7-a26d-37b41187a819 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | [(5E)-4,7,8-trihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-3-yl] (E)-2,4-dimethylhex-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O7/c1-5-7-8-9-19-21(29-22(27)15(4)12-14(3)6-2)17(24)11-10-16(23)18(25)13-20(26)28-19/h10-12,14,16-19,21,23-25H,5-9,13H2,1-4H3/b11-10+,15-12+ |
| InChI Key | IRLIXJLJAAXRFK-GCHFJXRNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H36O7 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| InChI=1/C22H36O7/c1-5-7-8-9-19-21(29-22(27)15(4)12-14(3)6-2)17(24)11-10-16(23)18(25)13-20(26)28-19/h10-12,14,16-19,21,23-25H,5-9,13H2,1-4H3/b11-10+,15-12+ |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9384 | 93.84% |
| Caco-2 | - | 0.5785 | 57.85% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7315 | 73.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8006 | 80.06% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5989 | 59.89% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6132 | 61.32% |
| CYP3A4 substrate | + | 0.5986 | 59.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9053 | 90.53% |
| CYP3A4 inhibition | + | 0.7660 | 76.60% |
| CYP2C9 inhibition | - | 0.8141 | 81.41% |
| CYP2C19 inhibition | + | 0.6422 | 64.22% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.7110 | 71.10% |
| CYP2C8 inhibition | - | 0.7869 | 78.69% |
| CYP inhibitory promiscuity | - | 0.9490 | 94.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.7031 | 70.31% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9726 | 97.26% |
| Skin irritation | - | 0.6020 | 60.20% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4151 | 41.51% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6087 | 60.87% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5725 | 57.25% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6506 | 65.06% |
| Acute Oral Toxicity (c) | III | 0.3545 | 35.45% |
| Estrogen receptor binding | + | 0.6512 | 65.12% |
| Androgen receptor binding | - | 0.5533 | 55.33% |
| Thyroid receptor binding | - | 0.5147 | 51.47% |
| Glucocorticoid receptor binding | + | 0.5980 | 59.80% |
| Aromatase binding | - | 0.6148 | 61.48% |
| PPAR gamma | - | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.8309 | 83.09% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6231 | 62.31% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.48% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.44% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.12% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.00% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.28% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.61% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.33% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.15% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.78% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.84% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.72% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.44% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.13% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.54% | 89.34% |
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 | 10454362 |
| LOTUS | LTS0223918 |
| wikiData | Q75065358 |