methyl 7-ethyl-6,9b-dihydroxy-3a,8-dimethoxy-5-oxo-2,4-dihydro-1H-benzo[e][1]benzofuran-2-carboxylate
| Internal ID | 515a9167-35b3-43ac-9140-5394d8614731 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl 7-ethyl-6,9b-dihydroxy-3a,8-dimethoxy-5-oxo-2,4-dihydro-1H-benzo[e][1]benzofuran-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O8/c1-5-9-12(23-2)6-10-14(15(9)20)11(19)7-18(25-4)17(10,22)8-13(26-18)16(21)24-3/h6,13,20,22H,5,7-8H2,1-4H3 |
| InChI Key | OQWJPFFTMZHPBR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O8 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of methyl 7-ethyl-6,9b-dihydroxy-3a,8-dimethoxy-5-oxo-2,4-dihydro-1H-benzo[e][1]benzofuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5c0cb980-8441-11ee-bb31-55df7ec3ed5e.jpg "2D Structure of methyl 7-ethyl-6,9b-dihydroxy-3a,8-dimethoxy-5-oxo-2,4-dihydro-1H-benzo[e][1]benzofuran-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.7271 | 72.71% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7068 | 70.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8590 | 85.90% |
| OATP1B3 inhibitior | + | 0.7989 | 79.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7015 | 70.15% |
| P-glycoprotein inhibitior | - | 0.7874 | 78.74% |
| P-glycoprotein substrate | - | 0.5135 | 51.35% |
| CYP3A4 substrate | + | 0.6294 | 62.94% |
| CYP2C9 substrate | - | 0.6448 | 64.48% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.5262 | 52.62% |
| CYP2C9 inhibition | - | 0.7884 | 78.84% |
| CYP2C19 inhibition | - | 0.8023 | 80.23% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.5574 | 55.74% |
| CYP2C8 inhibition | + | 0.5759 | 57.59% |
| CYP inhibitory promiscuity | - | 0.8133 | 81.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5482 | 54.82% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.7104 | 71.04% |
| Skin irritation | - | 0.7168 | 71.68% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5807 | 58.07% |
| Micronuclear | - | 0.6041 | 60.41% |
| Hepatotoxicity | - | 0.5849 | 58.49% |
| skin sensitisation | - | 0.8822 | 88.22% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6038 | 60.38% |
| Acute Oral Toxicity (c) | II | 0.5141 | 51.41% |
| Estrogen receptor binding | + | 0.7946 | 79.46% |
| Androgen receptor binding | + | 0.7428 | 74.28% |
| Thyroid receptor binding | + | 0.5773 | 57.73% |
| Glucocorticoid receptor binding | + | 0.7533 | 75.33% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7089 | 70.89% |
| Honey bee toxicity | - | 0.8382 | 83.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 98.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.20% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.04% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.76% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.19% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.85% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.79% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.68% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.90% | 96.95% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.70% | 80.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.40% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.48% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.13% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.25% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.16% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.67% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.30% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.58% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.82% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.02% | 89.50% |
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 | 72680577 |
| LOTUS | LTS0146985 |
| wikiData | Q104193646 |