methyl (3S)-6-ethyl-5-hydroxy-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate
| Internal ID | a0057289-e51a-4a8b-804d-21e815e173f7 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl (3S)-6-ethyl-5-hydroxy-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O7/c1-7-10-9(2)8-11-12(15(10)21)17(23)14-13(16(11)22)19(3,4)27-20(14,26-6)18(24)25-5/h8,21H,7H2,1-6H3/t20-/m0/s1 |
| InChI Key | DSYKJFFQHNSURC-FQEVSTJZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O7 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl (3S)-6-ethyl-5-hydroxy-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3s-6-ethyl-5-hydroxy-3-methoxy-117-trimethyl-49-dioxobenzof2benzofuran-3-carboxylate.jpg "2D Structure of methyl (3S)-6-ethyl-5-hydroxy-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6034 | 60.34% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7639 | 76.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8147 | 81.47% |
| OATP1B3 inhibitior | + | 0.7992 | 79.92% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5998 | 59.98% |
| P-glycoprotein inhibitior | - | 0.6726 | 67.26% |
| P-glycoprotein substrate | - | 0.7487 | 74.87% |
| CYP3A4 substrate | + | 0.6130 | 61.30% |
| CYP2C9 substrate | + | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8761 | 87.61% |
| CYP3A4 inhibition | - | 0.6187 | 61.87% |
| CYP2C9 inhibition | + | 0.7103 | 71.03% |
| CYP2C19 inhibition | + | 0.6055 | 60.55% |
| CYP2D6 inhibition | - | 0.8607 | 86.07% |
| CYP1A2 inhibition | + | 0.5911 | 59.11% |
| CYP2C8 inhibition | + | 0.7564 | 75.64% |
| CYP inhibitory promiscuity | + | 0.7390 | 73.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4444 | 44.44% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.5510 | 55.10% |
| Skin irritation | - | 0.7211 | 72.11% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7304 | 73.04% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5114 | 51.14% |
| skin sensitisation | - | 0.7321 | 73.21% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6165 | 61.65% |
| Acute Oral Toxicity (c) | III | 0.5507 | 55.07% |
| Estrogen receptor binding | + | 0.8135 | 81.35% |
| Androgen receptor binding | + | 0.6132 | 61.32% |
| Thyroid receptor binding | + | 0.5169 | 51.69% |
| Glucocorticoid receptor binding | + | 0.6481 | 64.81% |
| Aromatase binding | + | 0.6158 | 61.58% |
| PPAR gamma | + | 0.7087 | 70.87% |
| Honey bee toxicity | - | 0.9098 | 90.98% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase |
140 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.03% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.76% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.60% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.38% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.75% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.73% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.11% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.21% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.77% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.02% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.86% | 97.28% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.78% | 80.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.52% | 86.92% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.30% | 93.65% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.26% | 94.42% |
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 | 163042841 |
| LOTUS | LTS0021889 |
| wikiData | Q104988115 |