[(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 22f824f5-be71-46ee-bc60-417eed33e1e2 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2=C(C=C3C(=C2OC)C(=O)C=C(O3)C)OC1(C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1CC2=C(C=C3C(=C2OC)C(=O)C=C(O3)C)OC1(C)C |
| InChI | InChI=1S/C21H24O6/c1-7-11(2)20(23)26-17-9-13-15(27-21(17,4)5)10-16-18(19(13)24-6)14(22)8-12(3)25-16/h7-8,10,17H,9H2,1-6H3/b11-7-/t17-/m1/s1 |
| InChI Key | QNOQNIIIQHXDAV-CGICMKJESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/3r-5-methoxy-228-trimethyl-6-oxo-34-dihydropyrano32-gchromen-3-yl-z-2-methylbut-2-enoate.jpg "2D Structure of [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | + | 0.8251 | 82.51% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6285 | 62.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9309 | 93.09% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7977 | 79.77% |
| P-glycoprotein inhibitior | + | 0.7977 | 79.77% |
| P-glycoprotein substrate | - | 0.6385 | 63.85% |
| CYP3A4 substrate | + | 0.6517 | 65.17% |
| CYP2C9 substrate | + | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | + | 0.6127 | 61.27% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | + | 0.5777 | 57.77% |
| CYP2D6 inhibition | - | 0.8484 | 84.84% |
| CYP1A2 inhibition | - | 0.5353 | 53.53% |
| CYP2C8 inhibition | + | 0.4828 | 48.28% |
| CYP inhibitory promiscuity | - | 0.5785 | 57.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5137 | 51.37% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.7446 | 74.46% |
| Skin irritation | - | 0.7580 | 75.80% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7488 | 74.88% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7194 | 71.94% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6273 | 62.73% |
| Acute Oral Toxicity (c) | III | 0.6908 | 69.08% |
| Estrogen receptor binding | + | 0.7991 | 79.91% |
| Androgen receptor binding | + | 0.6445 | 64.45% |
| Thyroid receptor binding | + | 0.5350 | 53.50% |
| Glucocorticoid receptor binding | + | 0.7956 | 79.56% |
| Aromatase binding | + | 0.5873 | 58.73% |
| PPAR gamma | + | 0.8253 | 82.53% |
| Honey bee toxicity | - | 0.7159 | 71.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9892 | 98.92% |
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 | 99.29% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.61% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.14% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.36% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.71% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.58% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.96% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.64% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.60% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.79% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.52% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.50% | 98.95% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.52% | 80.00% |
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 | 10904780 |
| NPASS | NPC171656 |
| ChEMBL | CHEMBL458524 |