8-Hydroxy-3-methoxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
| Internal ID | b0e3c37d-d81d-48f9-b6e9-26a8ee55e9dd |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3-hydroxy-9-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | CC1=CC(=CC2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)C)OC |
| SMILES (Isomeric) | CC1=CC(=CC2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)C(=O)O)C)OC |
| InChI | InChI=1S/C17H14O7/c1-7-4-9(22-3)5-11-13(7)17(21)24-12-6-10(18)14(16(19)20)8(2)15(12)23-11/h4-6,18H,1-3H3,(H,19,20) |
| InChI Key | PMSOEIDIENNTHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SCHEMBL14259800 |
| DTXSID20729600 |
| 8-Hydroxy-3-methoxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid |
![2D Structure of 8-Hydroxy-3-methoxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8-hydroxy-3-methoxy-16-dimethyl-11-oxo-11h-dibenzobe14dioxepine-7-carboxylic-acid.jpg "2D Structure of 8-Hydroxy-3-methoxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8786 | 87.86% |
| Caco-2 | + | 0.7417 | 74.17% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4957 | 49.57% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.7168 | 71.68% |
| OATP1B3 inhibitior | - | 0.4736 | 47.36% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6191 | 61.91% |
| P-glycoprotein inhibitior | - | 0.8014 | 80.14% |
| P-glycoprotein substrate | - | 0.9450 | 94.50% |
| CYP3A4 substrate | - | 0.5078 | 50.78% |
| CYP2C9 substrate | + | 0.5757 | 57.57% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.7904 | 79.04% |
| CYP2C9 inhibition | - | 0.9345 | 93.45% |
| CYP2C19 inhibition | - | 0.9256 | 92.56% |
| CYP2D6 inhibition | - | 0.9056 | 90.56% |
| CYP1A2 inhibition | - | 0.8555 | 85.55% |
| CYP2C8 inhibition | + | 0.4620 | 46.20% |
| CYP inhibitory promiscuity | - | 0.7901 | 79.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5124 | 51.24% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | + | 0.8662 | 86.62% |
| Skin irritation | - | 0.7493 | 74.93% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | - | 0.6514 | 65.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4880 | 48.80% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5538 | 55.38% |
| skin sensitisation | - | 0.9005 | 90.05% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5276 | 52.76% |
| Acute Oral Toxicity (c) | II | 0.5509 | 55.09% |
| Estrogen receptor binding | + | 0.8375 | 83.75% |
| Androgen receptor binding | + | 0.5658 | 56.58% |
| Thyroid receptor binding | - | 0.6181 | 61.81% |
| Glucocorticoid receptor binding | + | 0.5769 | 57.69% |
| Aromatase binding | - | 0.5143 | 51.43% |
| PPAR gamma | + | 0.6605 | 66.05% |
| Honey bee toxicity | - | 0.9153 | 91.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9616 | 96.16% |
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 | 96.83% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.53% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.83% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.04% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.04% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.81% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.64% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.97% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.60% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.43% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.18% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.11% | 94.80% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.07% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 58652615 |
| LOTUS | LTS0113354 |
| wikiData | Q82671680 |