4-Methoxy-6-[2-(6-methoxy-1,3-benzodioxol-5-yl)ethyl]pyran-2-one
| Internal ID | 6a487222-43bd-40a6-b117-a6590d6ec99a |
| Taxonomy | Phenylpropanoids and polyketides > Kavalactones |
| IUPAC Name | 4-methoxy-6-[2-(6-methoxy-1,3-benzodioxol-5-yl)ethyl]pyran-2-one |
| SMILES (Canonical) | COC1=CC(=O)OC(=C1)CCC2=CC3=C(C=C2OC)OCO3 |
| SMILES (Isomeric) | COC1=CC(=O)OC(=C1)CCC2=CC3=C(C=C2OC)OCO3 |
| InChI | InChI=1S/C16H16O6/c1-18-12-6-11(22-16(17)7-12)4-3-10-5-14-15(21-9-20-14)8-13(10)19-2/h5-8H,3-4,9H2,1-2H3 |
| InChI Key | VSGFBPIYWISBQE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-Methoxy-6-[2-(6-methoxy-1,3-benzodioxol-5-yl)ethyl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-methoxy-6-2-6-methoxy-13-benzodioxol-5-ylethylpyran-2-one.jpg "2D Structure of 4-Methoxy-6-[2-(6-methoxy-1,3-benzodioxol-5-yl)ethyl]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | + | 0.9184 | 91.84% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8064 | 80.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6437 | 64.37% |
| P-glycoprotein inhibitior | + | 0.7312 | 73.12% |
| P-glycoprotein substrate | - | 0.8623 | 86.23% |
| CYP3A4 substrate | - | 0.5244 | 52.44% |
| CYP2C9 substrate | - | 0.5932 | 59.32% |
| CYP2D6 substrate | - | 0.8422 | 84.22% |
| CYP3A4 inhibition | + | 0.7875 | 78.75% |
| CYP2C9 inhibition | + | 0.6951 | 69.51% |
| CYP2C19 inhibition | + | 0.8920 | 89.20% |
| CYP2D6 inhibition | + | 0.5652 | 56.52% |
| CYP1A2 inhibition | + | 0.7282 | 72.82% |
| CYP2C8 inhibition | - | 0.8359 | 83.59% |
| CYP inhibitory promiscuity | + | 0.8813 | 88.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5271 | 52.71% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8330 | 83.30% |
| Skin irritation | - | 0.8134 | 81.34% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4009 | 40.09% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7523 | 75.23% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6642 | 66.42% |
| Acute Oral Toxicity (c) | III | 0.5631 | 56.31% |
| Estrogen receptor binding | + | 0.8337 | 83.37% |
| Androgen receptor binding | + | 0.6420 | 64.20% |
| Thyroid receptor binding | + | 0.5992 | 59.92% |
| Glucocorticoid receptor binding | + | 0.8280 | 82.80% |
| Aromatase binding | + | 0.7249 | 72.49% |
| PPAR gamma | + | 0.6924 | 69.24% |
| Honey bee toxicity | - | 0.8187 | 81.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8168 | 81.68% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.85% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.19% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.60% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.93% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.65% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.43% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.61% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.00% | 83.82% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.50% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.77% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.42% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162929634 |
| LOTUS | LTS0144694 |
| wikiData | Q105292178 |