16-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]hexadecane-2,5-dione
| Internal ID | 99043971-7093-4122-8e0b-ecb362e8ebcf |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 16-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]hexadecane-2,5-dione |
| SMILES (Canonical) | CC(=O)CCC(=O)CCCCCCCCCCCC1C2=C(C(=CC(=C2)OC)OC)C(=O)O1 |
| SMILES (Isomeric) | CC(=O)CCC(=O)CCCCCCCCCCC[C@@H]1C2=C(C(=CC(=C2)OC)OC)C(=O)O1 |
| InChI | InChI=1S/C26H38O6/c1-19(27)15-16-20(28)13-11-9-7-5-4-6-8-10-12-14-23-22-17-21(30-2)18-24(31-3)25(22)26(29)32-23/h17-18,23H,4-16H2,1-3H3/t23-/m1/s1 |
| InChI Key | NQKXBADVXNZTJB-HSZRJFAPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O6 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 16-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]hexadecane-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/16-1r-46-dimethoxy-3-oxo-1h-2-benzofuran-1-ylhexadecane-25-dione.jpg "2D Structure of 16-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]hexadecane-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.5678 | 56.78% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7061 | 70.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7633 | 76.33% |
| P-glycoprotein inhibitior | + | 0.8204 | 82.04% |
| P-glycoprotein substrate | - | 0.7021 | 70.21% |
| CYP3A4 substrate | + | 0.5896 | 58.96% |
| CYP2C9 substrate | - | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.8323 | 83.23% |
| CYP3A4 inhibition | - | 0.8729 | 87.29% |
| CYP2C9 inhibition | - | 0.8018 | 80.18% |
| CYP2C19 inhibition | - | 0.6021 | 60.21% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | + | 0.6925 | 69.25% |
| CYP2C8 inhibition | + | 0.5424 | 54.24% |
| CYP inhibitory promiscuity | - | 0.7986 | 79.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7213 | 72.13% |
| Eye corrosion | - | 0.9620 | 96.20% |
| Eye irritation | - | 0.8673 | 86.73% |
| Skin irritation | - | 0.8708 | 87.08% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7036 | 70.36% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8592 | 85.92% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4817 | 48.17% |
| Acute Oral Toxicity (c) | III | 0.5593 | 55.93% |
| Estrogen receptor binding | + | 0.6055 | 60.55% |
| Androgen receptor binding | + | 0.5873 | 58.73% |
| Thyroid receptor binding | - | 0.5724 | 57.24% |
| Glucocorticoid receptor binding | + | 0.6635 | 66.35% |
| Aromatase binding | - | 0.5229 | 52.29% |
| PPAR gamma | + | 0.5402 | 54.02% |
| Honey bee toxicity | - | 0.8888 | 88.88% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6024 | 60.24% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.89% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.46% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.90% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.88% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.21% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.55% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.81% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.10% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.17% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.06% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.69% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.08% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162853714 |
| LOTUS | LTS0064465 |
| wikiData | Q105183925 |