9-Hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
| Internal ID | a8026fbe-eb34-43c3-91ad-98fd3848f9ae |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 9-hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O8/c1-4-6-8-10-17(28)12-16-13-18(29)14-21-23(16)27(32)35-22-15-20(33-3)24(26(30)31)19(25(22)34-21)11-9-7-5-2/h13-15,29H,4-12H2,1-3H3,(H,30,31) |
| InChI Key | MSKUGUAVMUYBCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O8 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 9-Hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9-hydroxy-3-methoxy-6-oxo-7-2-oxoheptyl-1-pentylbenzob14benzodioxepine-2-carboxylic-acid.jpg "2D Structure of 9-Hydroxy-3-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9122 | 91.22% |
| Caco-2 | - | 0.6054 | 60.54% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7110 | 71.10% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | - | 0.3214 | 32.14% |
| OATP1B3 inhibitior | - | 0.4920 | 49.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8732 | 87.32% |
| P-glycoprotein inhibitior | + | 0.7104 | 71.04% |
| P-glycoprotein substrate | - | 0.6134 | 61.34% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | + | 0.6236 | 62.36% |
| CYP2D6 substrate | - | 0.8557 | 85.57% |
| CYP3A4 inhibition | - | 0.7592 | 75.92% |
| CYP2C9 inhibition | - | 0.8609 | 86.09% |
| CYP2C19 inhibition | - | 0.6592 | 65.92% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.5135 | 51.35% |
| CYP2C8 inhibition | + | 0.8982 | 89.82% |
| CYP inhibitory promiscuity | - | 0.8619 | 86.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6901 | 69.01% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.7163 | 71.63% |
| Skin irritation | - | 0.7947 | 79.47% |
| Skin corrosion | - | 0.9362 | 93.62% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6450 | 64.50% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5391 | 53.91% |
| skin sensitisation | - | 0.9044 | 90.44% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7714 | 77.14% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5441 | 54.41% |
| Acute Oral Toxicity (c) | II | 0.3538 | 35.38% |
| Estrogen receptor binding | + | 0.6667 | 66.67% |
| Androgen receptor binding | + | 0.6583 | 65.83% |
| Thyroid receptor binding | - | 0.6429 | 64.29% |
| Glucocorticoid receptor binding | + | 0.6889 | 68.89% |
| Aromatase binding | - | 0.5100 | 51.00% |
| PPAR gamma | + | 0.6049 | 60.49% |
| Honey bee toxicity | - | 0.8936 | 89.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.66% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.52% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.40% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.78% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.03% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.88% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.82% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.51% | 94.73% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.76% | 82.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.46% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.10% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.86% | 95.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.74% | 92.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.58% | 93.99% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.57% | 93.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.00% | 91.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.67% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.55% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.26% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.01% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162968276 |
| LOTUS | LTS0192513 |
| wikiData | Q105171235 |