8-Hydroxy-3-methoxy-11-oxo-1-(2-oxopentyl)-6-pentyl-11H-dibenzo(b,e)(1,4)dioxepine-7-carboxylic acid
| Internal ID | f4ff20c0-2927-48e6-8bc1-38c65ba4d1a7 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3-hydroxy-9-methoxy-6-oxo-7-(2-oxopentyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O8/c1-4-6-7-9-17-22(24(28)29)18(27)13-20-23(17)32-19-12-16(31-3)11-14(10-15(26)8-5-2)21(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29) |
| InChI Key | CHJGGBXYLHBLDK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28O8 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| DTXSID40765328 |
| 8-Hydroxy-3-methoxy-11-oxo-1-(2-oxopentyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8309 | 83.09% |
| Caco-2 | - | 0.6177 | 61.77% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6125 | 61.25% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | - | 0.4363 | 43.63% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8645 | 86.45% |
| P-glycoprotein inhibitior | + | 0.5941 | 59.41% |
| P-glycoprotein substrate | - | 0.6946 | 69.46% |
| CYP3A4 substrate | + | 0.6248 | 62.48% |
| CYP2C9 substrate | + | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.7594 | 75.94% |
| CYP2C9 inhibition | - | 0.8060 | 80.60% |
| CYP2C19 inhibition | - | 0.7398 | 73.98% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.6677 | 66.77% |
| CYP2C8 inhibition | + | 0.8362 | 83.62% |
| CYP inhibitory promiscuity | - | 0.7751 | 77.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6757 | 67.57% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.7094 | 70.94% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4377 | 43.77% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5340 | 53.40% |
| skin sensitisation | - | 0.8849 | 88.49% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7936 | 79.36% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6156 | 61.56% |
| Acute Oral Toxicity (c) | III | 0.4277 | 42.77% |
| Estrogen receptor binding | + | 0.7667 | 76.67% |
| Androgen receptor binding | + | 0.6837 | 68.37% |
| Thyroid receptor binding | - | 0.6646 | 66.46% |
| Glucocorticoid receptor binding | + | 0.7978 | 79.78% |
| Aromatase binding | + | 0.6951 | 69.51% |
| PPAR gamma | + | 0.7333 | 73.33% |
| Honey bee toxicity | - | 0.9209 | 92.09% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 99.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.24% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.87% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.17% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.53% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.36% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.22% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.96% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.86% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.51% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 91.94% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.88% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.07% | 93.99% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.70% | 92.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.64% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.58% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.49% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.36% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.33% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.86% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71337633 |
| LOTUS | LTS0189414 |
| wikiData | Q82722355 |