11,14-Dimethyl-4-oxatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaene
| Internal ID | de3911f3-66c2-491a-b1bf-1690ad5d8dc5 |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | 11,14-dimethyl-4-oxatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O/c1-10-3-4-11(2)14-9-15-12(7-8-16-15)5-6-13(10)14/h3-4,7-8H,5-6,9H2,1-2H3 |
| InChI Key | JRTMWUAPYIQOCH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O |
| Molecular Weight | 212.29 g/mol |
| Exact Mass | 212.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 11,14-Dimethyl-4-oxatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaene](https://plantaedb.com/storage/docs/compounds/2023/11/1114-dimethyl-4-oxatricyclo840037tetradeca-1143751012-pentaene.jpg "2D Structure of 11,14-Dimethyl-4-oxatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.9025 | 90.25% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5296 | 52.96% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9592 | 95.92% |
| OATP1B3 inhibitior | + | 0.9618 | 96.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6036 | 60.36% |
| P-glycoprotein inhibitior | - | 0.9014 | 90.14% |
| P-glycoprotein substrate | - | 0.9500 | 95.00% |
| CYP3A4 substrate | - | 0.5991 | 59.91% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | + | 0.3723 | 37.23% |
| CYP3A4 inhibition | - | 0.9540 | 95.40% |
| CYP2C9 inhibition | - | 0.8730 | 87.30% |
| CYP2C19 inhibition | - | 0.6337 | 63.37% |
| CYP2D6 inhibition | - | 0.8857 | 88.57% |
| CYP1A2 inhibition | + | 0.5720 | 57.20% |
| CYP2C8 inhibition | - | 0.8052 | 80.52% |
| CYP inhibitory promiscuity | - | 0.7622 | 76.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5019 | 50.19% |
| Eye corrosion | - | 0.8974 | 89.74% |
| Eye irritation | - | 0.5983 | 59.83% |
| Skin irritation | - | 0.5212 | 52.12% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6702 | 67.02% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.5425 | 54.25% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5299 | 52.99% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5956 | 59.56% |
| Acute Oral Toxicity (c) | III | 0.7041 | 70.41% |
| Estrogen receptor binding | - | 0.6577 | 65.77% |
| Androgen receptor binding | + | 0.5544 | 55.44% |
| Thyroid receptor binding | - | 0.7329 | 73.29% |
| Glucocorticoid receptor binding | + | 0.5944 | 59.44% |
| Aromatase binding | - | 0.5879 | 58.79% |
| PPAR gamma | - | 0.6446 | 64.46% |
| Honey bee toxicity | - | 0.9513 | 95.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9254 | 92.54% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.01% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.72% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.63% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.12% | 94.73% |
| CHEMBL3116 | P50750 | Cyclin-dependent kinase 9 | 84.55% | 96.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.89% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.16% | 93.99% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 80.92% | 81.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10965837 |
| LOTUS | LTS0275057 |
| wikiData | Q105134098 |