methyl (2R)-8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxobenzo[g]chromene-2-carboxylate
| Internal ID | b69c15eb-7162-4591-8c81-ffda32273a29 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | methyl (2R)-8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxobenzo[g]chromene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O7/c1-7-10-9(2)8-11-12(14(10)22)16(24)17-13(15(11)23)20(3,4)18(25)21(5,28-17)19(26)27-6/h8,22H,7H2,1-6H3/t21-/m1/s1 |
| InChI Key | AWPSWILWXHEXFW-OAQYLSRUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxobenzo[g]chromene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2r-8-ethyl-9-hydroxy-2447-tetramethyl-3510-trioxobenzogchromene-2-carboxylate.jpg "2D Structure of methyl (2R)-8-ethyl-9-hydroxy-2,4,4,7-tetramethyl-3,5,10-trioxobenzo[g]chromene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.5638 | 56.38% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7289 | 72.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8134 | 81.34% |
| OATP1B3 inhibitior | + | 0.8554 | 85.54% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6908 | 69.08% |
| P-glycoprotein inhibitior | - | 0.6884 | 68.84% |
| P-glycoprotein substrate | - | 0.7326 | 73.26% |
| CYP3A4 substrate | + | 0.6041 | 60.41% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.7904 | 79.04% |
| CYP2C9 inhibition | + | 0.5488 | 54.88% |
| CYP2C19 inhibition | + | 0.6223 | 62.23% |
| CYP2D6 inhibition | - | 0.8405 | 84.05% |
| CYP1A2 inhibition | - | 0.5495 | 54.95% |
| CYP2C8 inhibition | + | 0.5749 | 57.49% |
| CYP inhibitory promiscuity | + | 0.5051 | 50.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9618 | 96.18% |
| Carcinogenicity (trinary) | Non-required | 0.6094 | 60.94% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.5192 | 51.92% |
| Skin irritation | - | 0.7102 | 71.02% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8187 | 81.87% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5812 | 58.12% |
| skin sensitisation | - | 0.7575 | 75.75% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6809 | 68.09% |
| Acute Oral Toxicity (c) | III | 0.6861 | 68.61% |
| Estrogen receptor binding | + | 0.7868 | 78.68% |
| Androgen receptor binding | + | 0.7409 | 74.09% |
| Thyroid receptor binding | - | 0.5781 | 57.81% |
| Glucocorticoid receptor binding | - | 0.4721 | 47.21% |
| Aromatase binding | + | 0.5541 | 55.41% |
| PPAR gamma | + | 0.6741 | 67.41% |
| Honey bee toxicity | - | 0.9168 | 91.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase |
120 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 | 98.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.20% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.15% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.74% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.20% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.85% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.67% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.14% | 96.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.26% | 80.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.32% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.03% | 96.21% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.59% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.25% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.63% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.61% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.65% | 96.95% |
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 | 162972698 |
| LOTUS | LTS0159640 |
| wikiData | Q104920196 |