Methyl 5-(2,6-dimethylocta-5,7-dienyl)furan-3-carboxylate
| Internal ID | 8d04949a-c0e8-410f-bc84-d4831d153133 |
| Taxonomy | Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acid esters |
| IUPAC Name | methyl 5-(2,6-dimethylocta-5,7-dienyl)furan-3-carboxylate |
| SMILES (Canonical) | CC(CCC=C(C)C=C)CC1=CC(=CO1)C(=O)OC |
| SMILES (Isomeric) | CC(CCC=C(C)C=C)CC1=CC(=CO1)C(=O)OC |
| InChI | InChI=1S/C16H22O3/c1-5-12(2)7-6-8-13(3)9-15-10-14(11-19-15)16(17)18-4/h5,7,10-11,13H,1,6,8-9H2,2-4H3 |
| InChI Key | WAKUNXXLXARPFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O3 |
| Molecular Weight | 262.34 g/mol |
| Exact Mass | 262.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 39.40 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.7927 | 79.27% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4383 | 43.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6970 | 69.70% |
| P-glycoprotein inhibitior | - | 0.8579 | 85.79% |
| P-glycoprotein substrate | - | 0.7193 | 71.93% |
| CYP3A4 substrate | + | 0.5384 | 53.84% |
| CYP2C9 substrate | - | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.6579 | 65.79% |
| CYP2C9 inhibition | - | 0.7587 | 75.87% |
| CYP2C19 inhibition | - | 0.5688 | 56.88% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | + | 0.5451 | 54.51% |
| CYP2C8 inhibition | - | 0.7434 | 74.34% |
| CYP inhibitory promiscuity | + | 0.5158 | 51.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.8997 | 89.97% |
| Eye irritation | - | 0.7587 | 75.87% |
| Skin irritation | - | 0.6009 | 60.09% |
| Skin corrosion | - | 0.9705 | 97.05% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8047 | 80.47% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.6525 | 65.25% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6447 | 64.47% |
| Acute Oral Toxicity (c) | III | 0.5449 | 54.49% |
| Estrogen receptor binding | - | 0.7397 | 73.97% |
| Androgen receptor binding | - | 0.6656 | 66.56% |
| Thyroid receptor binding | - | 0.6666 | 66.66% |
| Glucocorticoid receptor binding | + | 0.6320 | 63.20% |
| Aromatase binding | - | 0.5744 | 57.44% |
| PPAR gamma | + | 0.6300 | 63.00% |
| Honey bee toxicity | - | 0.8151 | 81.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.51% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.22% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.15% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.89% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.90% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.84% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.53% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.28% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.01% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.65% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.53% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.00% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.53% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.16% | 96.95% |
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 | 74051421 |
| LOTUS | LTS0141006 |
| wikiData | Q105300299 |