(5-Methoxy-2-oxobenzo[h]chromen-8-yl)methyl 3-methylbutanoate
| Internal ID | 9ffeb6ba-42ae-450c-8948-f3d52d447a00 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (5-methoxy-2-oxobenzo[h]chromen-8-yl)methyl 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OCC1=CC2=CC(=C3C=CC(=O)OC3=C2C=C1)OC |
| SMILES (Isomeric) | CC(C)CC(=O)OCC1=CC2=CC(=C3C=CC(=O)OC3=C2C=C1)OC |
| InChI | InChI=1S/C20H20O5/c1-12(2)8-19(22)24-11-13-4-5-15-14(9-13)10-17(23-3)16-6-7-18(21)25-20(15)16/h4-7,9-10,12H,8,11H2,1-3H3 |
| InChI Key | JABCPDWEZKZNOT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (5-Methoxy-2-oxobenzo[h]chromen-8-yl)methyl 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5-methoxy-2-oxobenzohchromen-8-ylmethyl-3-methylbutanoate.jpg "2D Structure of (5-Methoxy-2-oxobenzo[h]chromen-8-yl)methyl 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | - | 0.5533 | 55.33% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7770 | 77.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8640 | 86.40% |
| P-glycoprotein inhibitior | + | 0.6620 | 66.20% |
| P-glycoprotein substrate | - | 0.5564 | 55.64% |
| CYP3A4 substrate | + | 0.5164 | 51.64% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8398 | 83.98% |
| CYP3A4 inhibition | - | 0.7216 | 72.16% |
| CYP2C9 inhibition | + | 0.6671 | 66.71% |
| CYP2C19 inhibition | + | 0.6855 | 68.55% |
| CYP2D6 inhibition | - | 0.8190 | 81.90% |
| CYP1A2 inhibition | + | 0.6962 | 69.62% |
| CYP2C8 inhibition | + | 0.5361 | 53.61% |
| CYP inhibitory promiscuity | - | 0.6276 | 62.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6040 | 60.40% |
| Eye corrosion | - | 0.9501 | 95.01% |
| Eye irritation | - | 0.8342 | 83.42% |
| Skin irritation | - | 0.9060 | 90.60% |
| Skin corrosion | - | 0.9821 | 98.21% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7368 | 73.68% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8798 | 87.98% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8693 | 86.93% |
| Acute Oral Toxicity (c) | III | 0.6866 | 68.66% |
| Estrogen receptor binding | + | 0.7391 | 73.91% |
| Androgen receptor binding | + | 0.8808 | 88.08% |
| Thyroid receptor binding | - | 0.5199 | 51.99% |
| Glucocorticoid receptor binding | + | 0.8759 | 87.59% |
| Aromatase binding | + | 0.5852 | 58.52% |
| PPAR gamma | + | 0.6274 | 62.74% |
| Honey bee toxicity | - | 0.8357 | 83.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9769 | 97.69% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.75% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.38% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.77% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.10% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.07% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.10% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.47% | 90.20% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.46% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.44% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.90% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.16% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.51% | 96.00% |
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 | 101914288 |
| LOTUS | LTS0085534 |
| wikiData | Q105123645 |