3-(4-methoxy-4-methylpent-2-enylidene)-4,10-dimethyl-4H-pyrano[3,2-c]chromen-5-one
| Internal ID | b7dc48ef-7886-43f1-9e21-8fb2c3823d84 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | 3-(4-methoxy-4-methylpent-2-enylidene)-4,10-dimethyl-4H-pyrano[3,2-c]chromen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O4/c1-13-8-6-10-16-17(13)19-18(20(22)25-16)14(2)15(12-24-19)9-7-11-21(3,4)23-5/h6-11,14H,12H2,1-5H3 |
| InChI Key | UPLJVFKKUYCJEW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O4 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-(4-methoxy-4-methylpent-2-enylidene)-4,10-dimethyl-4H-pyrano[3,2-c]chromen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-methoxy-4-methylpent-2-enylidene-410-dimethyl-4h-pyrano32-cchromen-5-one.jpg "2D Structure of 3-(4-methoxy-4-methylpent-2-enylidene)-4,10-dimethyl-4H-pyrano[3,2-c]chromen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.8680 | 86.80% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7273 | 72.73% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9700 | 97.00% |
| P-glycoprotein inhibitior | + | 0.7977 | 79.77% |
| P-glycoprotein substrate | - | 0.6474 | 64.74% |
| CYP3A4 substrate | + | 0.6208 | 62.08% |
| CYP2C9 substrate | - | 0.6318 | 63.18% |
| CYP2D6 substrate | - | 0.8493 | 84.93% |
| CYP3A4 inhibition | + | 0.5705 | 57.05% |
| CYP2C9 inhibition | - | 0.5980 | 59.80% |
| CYP2C19 inhibition | + | 0.9330 | 93.30% |
| CYP2D6 inhibition | - | 0.6889 | 68.89% |
| CYP1A2 inhibition | + | 0.9302 | 93.02% |
| CYP2C8 inhibition | - | 0.6453 | 64.53% |
| CYP inhibitory promiscuity | + | 0.7610 | 76.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.6493 | 64.93% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9150 | 91.50% |
| Skin irritation | - | 0.7705 | 77.05% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7273 | 72.73% |
| Micronuclear | - | 0.5326 | 53.26% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7138 | 71.38% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7451 | 74.51% |
| Acute Oral Toxicity (c) | III | 0.6726 | 67.26% |
| Estrogen receptor binding | + | 0.8929 | 89.29% |
| Androgen receptor binding | + | 0.6471 | 64.71% |
| Thyroid receptor binding | + | 0.7325 | 73.25% |
| Glucocorticoid receptor binding | + | 0.7919 | 79.19% |
| Aromatase binding | + | 0.5758 | 57.58% |
| PPAR gamma | + | 0.8288 | 82.88% |
| Honey bee toxicity | - | 0.7986 | 79.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.99% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.82% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.52% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 91.96% | 89.76% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.81% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.77% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.37% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.15% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.81% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.76% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163039732 |
| LOTUS | LTS0222810 |
| wikiData | Q105276857 |