8-Hydroxy-3-methoxy-11-oxo-1,6-bis(2-oxopentyl)-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
| Internal ID | 2aad0bb8-aca7-40cd-b9e2-6dfffa5698a9 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3-hydroxy-9-methoxy-6-oxo-1,7-bis(2-oxopentyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | CCCC(=O)CC1=C2C(=CC(=C1)OC)OC3=C(C=C(C(=C3CC(=O)CCC)C(=O)O)O)OC2=O |
| SMILES (Isomeric) | CCCC(=O)CC1=C2C(=CC(=C1)OC)OC3=C(C=C(C(=C3CC(=O)CCC)C(=O)O)O)OC2=O |
| InChI | InChI=1S/C25H26O9/c1-4-6-14(26)8-13-9-16(32-3)11-19-21(13)25(31)34-20-12-18(28)22(24(29)30)17(23(20)33-19)10-15(27)7-5-2/h9,11-12,28H,4-8,10H2,1-3H3,(H,29,30) |
| InChI Key | VJBROQGGVVYKSL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O9 |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| DTXSID80765327 |
| 8-Hydroxy-3-methoxy-11-oxo-1,6-bis(2-oxopentyl)-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid |
![2D Structure of 8-Hydroxy-3-methoxy-11-oxo-1,6-bis(2-oxopentyl)-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8-hydroxy-3-methoxy-11-oxo-16-bis2-oxopentyl-11h-dibenzobe14dioxepine-7-carboxylic-acid.jpg "2D Structure of 8-Hydroxy-3-methoxy-11-oxo-1,6-bis(2-oxopentyl)-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7247 | 72.47% |
| Caco-2 | - | 0.6312 | 63.12% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6506 | 65.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3173 | 31.73% |
| OATP1B3 inhibitior | - | 0.4861 | 48.61% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7336 | 73.36% |
| P-glycoprotein inhibitior | - | 0.4451 | 44.51% |
| P-glycoprotein substrate | - | 0.8159 | 81.59% |
| CYP3A4 substrate | + | 0.5601 | 56.01% |
| CYP2C9 substrate | + | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.7634 | 76.34% |
| CYP2C9 inhibition | - | 0.7425 | 74.25% |
| CYP2C19 inhibition | - | 0.7217 | 72.17% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | - | 0.6647 | 66.47% |
| CYP2C8 inhibition | + | 0.7175 | 71.75% |
| CYP inhibitory promiscuity | - | 0.7333 | 73.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.6270 | 62.70% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.7528 | 75.28% |
| Skin irritation | - | 0.8052 | 80.52% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.6560 | 65.60% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6475 | 64.75% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8798 | 87.98% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7492 | 74.92% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5743 | 57.43% |
| Acute Oral Toxicity (c) | III | 0.4146 | 41.46% |
| Estrogen receptor binding | + | 0.7646 | 76.46% |
| Androgen receptor binding | + | 0.6067 | 60.67% |
| Thyroid receptor binding | - | 0.6922 | 69.22% |
| Glucocorticoid receptor binding | + | 0.7629 | 76.29% |
| Aromatase binding | + | 0.6769 | 67.69% |
| PPAR gamma | + | 0.6657 | 66.57% |
| Honey bee toxicity | - | 0.9094 | 90.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 | 99.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.82% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.66% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.68% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.67% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.53% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.83% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.63% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.40% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.28% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.53% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.29% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.22% | 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 | 71337632 |
| LOTUS | LTS0008534 |
| wikiData | Q82722354 |