3-[1-[4-(8-Hydroxyocta-1,6-dienyl)-2,5-dioxofuran-3-yl]nonan-2-yl]-4-methylfuran-2,5-dione
| Internal ID | 923c47eb-326c-4125-87bf-16769573a905 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 3-[1-[4-(8-hydroxyocta-1,6-dienyl)-2,5-dioxofuran-3-yl]nonan-2-yl]-4-methylfuran-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O7/c1-3-4-5-8-11-14-19(22-18(2)23(28)32-26(22)31)17-21-20(24(29)33-25(21)30)15-12-9-6-7-10-13-16-27/h10,12-13,15,19,27H,3-9,11,14,16-17H2,1-2H3 |
| InChI Key | STOJXMXLBFQITN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O7 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 3-[1-[4-(8-Hydroxyocta-1,6-dienyl)-2,5-dioxofuran-3-yl]nonan-2-yl]-4-methylfuran-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-1-4-8-hydroxyocta-16-dienyl-25-dioxofuran-3-ylnonan-2-yl-4-methylfuran-25-dione.jpg "2D Structure of 3-[1-[4-(8-Hydroxyocta-1,6-dienyl)-2,5-dioxofuran-3-yl]nonan-2-yl]-4-methylfuran-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9602 | 96.02% |
| Caco-2 | - | 0.6535 | 65.35% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6827 | 68.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7896 | 78.96% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9179 | 91.79% |
| P-glycoprotein inhibitior | + | 0.7382 | 73.82% |
| P-glycoprotein substrate | - | 0.6979 | 69.79% |
| CYP3A4 substrate | + | 0.6015 | 60.15% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.6161 | 61.61% |
| CYP2C9 inhibition | - | 0.7452 | 74.52% |
| CYP2C19 inhibition | - | 0.7706 | 77.06% |
| CYP2D6 inhibition | - | 0.8377 | 83.77% |
| CYP1A2 inhibition | - | 0.5884 | 58.84% |
| CYP2C8 inhibition | - | 0.6426 | 64.26% |
| CYP inhibitory promiscuity | - | 0.8865 | 88.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6248 | 62.48% |
| Eye corrosion | - | 0.9630 | 96.30% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | + | 0.4892 | 48.92% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4610 | 46.10% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.8616 | 86.16% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6037 | 60.37% |
| Acute Oral Toxicity (c) | III | 0.6643 | 66.43% |
| Estrogen receptor binding | + | 0.7170 | 71.70% |
| Androgen receptor binding | + | 0.6287 | 62.87% |
| Thyroid receptor binding | - | 0.6764 | 67.64% |
| Glucocorticoid receptor binding | + | 0.7112 | 71.12% |
| Aromatase binding | - | 0.8009 | 80.09% |
| PPAR gamma | - | 0.4940 | 49.40% |
| Honey bee toxicity | - | 0.9406 | 94.06% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7373 | 73.73% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 98.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.14% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.31% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.10% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.58% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.22% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.46% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.58% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.71% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.39% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.03% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.41% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.12% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.02% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.74% | 96.47% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.64% | 93.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.52% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.76% | 91.81% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.11% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162898100 |
| LOTUS | LTS0274294 |
| wikiData | Q104197640 |