8-Hydroxy-3-methoxy-11-oxo-1-(2-oxopentyl)-6-propyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
| Internal ID | 59c55632-48cd-4fe4-948e-ae2f26a5943f |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3-hydroxy-9-methoxy-6-oxo-7-(2-oxopentyl)-1-propylbenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | CCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)CC(=O)CCC)OC)O)C(=O)O |
| SMILES (Isomeric) | CCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)CC(=O)CCC)OC)O)C(=O)O |
| InChI | InChI=1S/C23H24O8/c1-4-6-13(24)8-12-9-14(29-3)10-17-19(12)23(28)31-18-11-16(25)20(22(26)27)15(7-5-2)21(18)30-17/h9-11,25H,4-8H2,1-3H3,(H,26,27) |
| InChI Key | BPLOIYJGDMQIBX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H24O8 |
| Molecular Weight | 428.40 g/mol |
| Exact Mass | 428.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| DTXSID40765303 |
| 8-Hydroxy-3-methoxy-11-oxo-1-(2-oxopentyl)-6-propyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid |
![2D Structure of 8-Hydroxy-3-methoxy-11-oxo-1-(2-oxopentyl)-6-propyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8-hydroxy-3-methoxy-11-oxo-1-2-oxopentyl-6-propyl-11h-dibenzobe14dioxepine-7-carboxylic-acid.jpg "2D Structure of 8-Hydroxy-3-methoxy-11-oxo-1-(2-oxopentyl)-6-propyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7247 | 72.47% |
| Caco-2 | - | 0.5323 | 53.23% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6506 | 65.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3395 | 33.95% |
| OATP1B3 inhibitior | - | 0.4861 | 48.61% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8339 | 83.39% |
| P-glycoprotein inhibitior | - | 0.4798 | 47.98% |
| P-glycoprotein substrate | - | 0.7584 | 75.84% |
| CYP3A4 substrate | + | 0.5862 | 58.62% |
| 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 | + | 0.7726 | 77.26% |
| 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 | - | 0.6999 | 69.99% |
| Skin irritation | - | 0.8052 | 80.52% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.6860 | 68.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4854 | 48.54% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8798 | 87.98% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7492 | 74.92% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5790 | 57.90% |
| Acute Oral Toxicity (c) | III | 0.4146 | 41.46% |
| Estrogen receptor binding | + | 0.8200 | 82.00% |
| Androgen receptor binding | + | 0.5977 | 59.77% |
| Thyroid receptor binding | - | 0.6300 | 63.00% |
| Glucocorticoid receptor binding | + | 0.7962 | 79.62% |
| Aromatase binding | + | 0.7429 | 74.29% |
| PPAR gamma | + | 0.7222 | 72.22% |
| Honey bee toxicity | - | 0.8914 | 89.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| 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 | 99.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.88% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.13% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.99% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.69% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.64% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.32% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.02% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.91% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.76% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.69% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.11% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.58% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.21% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.19% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.97% | 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 | 71337608 |
| LOTUS | LTS0000722 |
| wikiData | Q82722321 |