4-[(1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl)oxy]-2-methylbut-2-enoic acid
| Internal ID | f406dc61-06d2-4a62-935f-c3bc168b481c |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | 4-[(1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl)oxy]-2-methylbut-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O7/c1-11-9-14(22)18-16(10-11)28-21(26-3)17-13(19(18)23)5-4-6-15(17)27-8-7-12(2)20(24)25/h4-7,9-10,21-22H,8H2,1-3H3,(H,24,25) |
| InChI Key | RBJGUISHIUYGSQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O7 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[(1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl)oxy]-2-methylbut-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-1-hydroxy-6-methoxy-3-methyl-11-oxo-6h-benzoc1benzoxepin-7-yloxy-2-methylbut-2-enoic-acid.jpg "2D Structure of 4-[(1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl)oxy]-2-methylbut-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | + | 0.6097 | 60.97% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7161 | 71.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.8514 | 85.14% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9346 | 93.46% |
| P-glycoprotein inhibitior | - | 0.4387 | 43.87% |
| P-glycoprotein substrate | - | 0.7256 | 72.56% |
| CYP3A4 substrate | + | 0.6131 | 61.31% |
| CYP2C9 substrate | - | 0.7913 | 79.13% |
| CYP2D6 substrate | - | 0.8946 | 89.46% |
| CYP3A4 inhibition | - | 0.8109 | 81.09% |
| CYP2C9 inhibition | + | 0.5835 | 58.35% |
| CYP2C19 inhibition | + | 0.6573 | 65.73% |
| CYP2D6 inhibition | - | 0.6710 | 67.10% |
| CYP1A2 inhibition | + | 0.7562 | 75.62% |
| CYP2C8 inhibition | + | 0.6359 | 63.59% |
| CYP inhibitory promiscuity | + | 0.6725 | 67.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6859 | 68.59% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8781 | 87.81% |
| Skin irritation | - | 0.7951 | 79.51% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7095 | 70.95% |
| Micronuclear | + | 0.5474 | 54.74% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8320 | 83.20% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5724 | 57.24% |
| Acute Oral Toxicity (c) | II | 0.4506 | 45.06% |
| Estrogen receptor binding | + | 0.7982 | 79.82% |
| Androgen receptor binding | + | 0.7963 | 79.63% |
| Thyroid receptor binding | - | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | + | 0.8660 | 86.60% |
| Aromatase binding | - | 0.4925 | 49.25% |
| PPAR gamma | + | 0.8237 | 82.37% |
| Honey bee toxicity | - | 0.8568 | 85.68% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 96.75% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.54% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.94% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.66% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.63% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.96% | 91.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.70% | 94.80% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.17% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.33% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.28% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.89% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.39% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.25% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.58% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.10% | 94.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.30% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.14% | 95.50% |
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 | 162930622 |
| LOTUS | LTS0238631 |
| wikiData | Q104196438 |