(3S)-5,6-dimethoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
| Internal ID | 3594d98b-0ae2-4fa5-b78f-742fdac2fcfa |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-5,6-dimethoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18O5/c1-20-12-6-4-11(5-7-12)8-15-13-9-16(21-2)17(22-3)10-14(13)18(19)23-15/h4-7,9-10,15H,8H2,1-3H3/t15-/m0/s1 |
| InChI Key | WPFBDNBIDNAJMC-HNNXBMFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H18O5 |
| Molecular Weight | 314.30 g/mol |
| Exact Mass | 314.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S)-5,6-dimethoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s-56-dimethoxy-3-4-methoxyphenylmethyl-3h-2-benzofuran-1-one.jpg "2D Structure of (3S)-5,6-dimethoxy-3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.9292 | 92.92% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6884 | 68.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9151 | 91.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7869 | 78.69% |
| P-glycoprotein inhibitior | + | 0.6935 | 69.35% |
| P-glycoprotein substrate | - | 0.8141 | 81.41% |
| CYP3A4 substrate | + | 0.5857 | 58.57% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.7547 | 75.47% |
| CYP3A4 inhibition | + | 0.5116 | 51.16% |
| CYP2C9 inhibition | + | 0.5724 | 57.24% |
| CYP2C19 inhibition | + | 0.8467 | 84.67% |
| CYP2D6 inhibition | - | 0.8709 | 87.09% |
| CYP1A2 inhibition | + | 0.9083 | 90.83% |
| CYP2C8 inhibition | + | 0.5644 | 56.44% |
| CYP inhibitory promiscuity | + | 0.8564 | 85.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.3953 | 39.53% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.6771 | 67.71% |
| Skin irritation | - | 0.8437 | 84.37% |
| Skin corrosion | - | 0.9862 | 98.62% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7880 | 78.80% |
| Micronuclear | + | 0.6577 | 65.77% |
| Hepatotoxicity | - | 0.5987 | 59.87% |
| skin sensitisation | - | 0.8256 | 82.56% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5806 | 58.06% |
| Acute Oral Toxicity (c) | III | 0.4184 | 41.84% |
| Estrogen receptor binding | + | 0.7503 | 75.03% |
| Androgen receptor binding | + | 0.5276 | 52.76% |
| Thyroid receptor binding | + | 0.6659 | 66.59% |
| Glucocorticoid receptor binding | + | 0.7507 | 75.07% |
| Aromatase binding | - | 0.7062 | 70.62% |
| PPAR gamma | - | 0.4853 | 48.53% |
| Honey bee toxicity | - | 0.8560 | 85.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9612 | 96.12% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.81% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.65% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.13% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.03% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.15% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.07% | 92.62% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.54% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.79% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.48% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.31% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.18% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.72% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.35% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.26% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.15% | 96.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.06% | 93.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.85% | 97.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.59% | 86.92% |
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 | 163086007 |
| LOTUS | LTS0193471 |
| wikiData | Q105309846 |