[1-[6-(Dimethoxymethyl)-1-methoxy-8-methyldibenzofuran-2-yl]-3-methylbutyl] acetate
| Internal ID | 17615d36-2b7a-440b-9a2c-7773b6275377 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans |
| IUPAC Name | [1-[6-(dimethoxymethyl)-1-methoxy-8-methyldibenzofuran-2-yl]-3-methylbutyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O6/c1-13(2)10-20(29-15(4)25)16-8-9-19-21(23(16)26-5)17-11-14(3)12-18(22(17)30-19)24(27-6)28-7/h8-9,11-13,20,24H,10H2,1-7H3 |
| InChI Key | ZSIUEMMPNHGBBG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 67.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [1-[6-(Dimethoxymethyl)-1-methoxy-8-methyldibenzofuran-2-yl]-3-methylbutyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1-6-dimethoxymethyl-1-methoxy-8-methyldibenzofuran-2-yl-3-methylbutyl-acetate.jpg "2D Structure of [1-[6-(Dimethoxymethyl)-1-methoxy-8-methyldibenzofuran-2-yl]-3-methylbutyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6576 | 65.76% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6361 | 63.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8910 | 89.10% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8498 | 84.98% |
| P-glycoprotein inhibitior | + | 0.7889 | 78.89% |
| P-glycoprotein substrate | - | 0.5955 | 59.55% |
| CYP3A4 substrate | + | 0.5820 | 58.20% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8114 | 81.14% |
| CYP3A4 inhibition | - | 0.6959 | 69.59% |
| CYP2C9 inhibition | + | 0.8010 | 80.10% |
| CYP2C19 inhibition | + | 0.7730 | 77.30% |
| CYP2D6 inhibition | - | 0.8536 | 85.36% |
| CYP1A2 inhibition | + | 0.8518 | 85.18% |
| CYP2C8 inhibition | - | 0.6046 | 60.46% |
| CYP inhibitory promiscuity | + | 0.7661 | 76.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4645 | 46.45% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.8774 | 87.74% |
| Skin irritation | - | 0.8830 | 88.30% |
| Skin corrosion | - | 0.9811 | 98.11% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8356 | 83.56% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7778 | 77.78% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9022 | 90.22% |
| Acute Oral Toxicity (c) | III | 0.3732 | 37.32% |
| Estrogen receptor binding | + | 0.8074 | 80.74% |
| Androgen receptor binding | + | 0.8133 | 81.33% |
| Thyroid receptor binding | + | 0.6649 | 66.49% |
| Glucocorticoid receptor binding | + | 0.8642 | 86.42% |
| Aromatase binding | + | 0.6305 | 63.05% |
| PPAR gamma | + | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.8531 | 85.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 98.23% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.33% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.19% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.88% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.58% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.92% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.17% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.90% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.57% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.39% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.81% | 99.17% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 82.12% | 95.39% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.10% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.84% | 90.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.66% | 97.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.59% | 93.65% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.91% | 94.80% |
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 | 139584486 |
| LOTUS | LTS0183098 |
| wikiData | Q77370112 |