(8,8-Dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl) 2-methylpropanoate
| Internal ID | b009ecae-4b4a-4747-8b58-65e7a4bc8af2 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | (8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl) 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C |
| SMILES (Isomeric) | CC(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C |
| InChI | InChI=1S/C18H20O5/c1-10(2)17(20)21-14-9-12-13(23-18(14,3)4)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3 |
| InChI Key | PKHNHXIOSSYBJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O5 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (8,8-Dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/88-dimethyl-2-oxo-910-dihydropyrano23-hchromen-9-yl-2-methylpropanoate.jpg "2D Structure of (8,8-Dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl) 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.7528 | 75.28% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6495 | 64.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9452 | 94.52% |
| OATP1B3 inhibitior | + | 0.9702 | 97.02% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.6454 | 64.54% |
| P-glycoprotein substrate | - | 0.8695 | 86.95% |
| CYP3A4 substrate | + | 0.5438 | 54.38% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8398 | 83.98% |
| CYP3A4 inhibition | - | 0.7747 | 77.47% |
| CYP2C9 inhibition | - | 0.9445 | 94.45% |
| CYP2C19 inhibition | - | 0.8559 | 85.59% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.5722 | 57.22% |
| CYP2C8 inhibition | - | 0.6996 | 69.96% |
| CYP inhibitory promiscuity | - | 0.8678 | 86.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5708 | 57.08% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9183 | 91.83% |
| Skin irritation | - | 0.7875 | 78.75% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7782 | 77.82% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8197 | 81.97% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5842 | 58.42% |
| Acute Oral Toxicity (c) | III | 0.7523 | 75.23% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | + | 0.6848 | 68.48% |
| Thyroid receptor binding | + | 0.5227 | 52.27% |
| Glucocorticoid receptor binding | + | 0.6357 | 63.57% |
| Aromatase binding | + | 0.6068 | 60.68% |
| PPAR gamma | - | 0.5293 | 52.93% |
| Honey bee toxicity | - | 0.7737 | 77.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 96.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.13% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.34% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.22% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.71% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.20% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.60% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.53% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.50% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.43% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
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 | 13592763 |
| LOTUS | LTS0165662 |
| wikiData | Q104194935 |