8-(2,6-Dihydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
| Internal ID | 74a574d5-e53e-4600-b2bd-4bcf18e65532 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones |
| IUPAC Name | 8-(2,6-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H28O6/c1-14(2)9-10-15-23-16(11-12-26(3,4)32-23)24(30-5)22-19(29)13-20(31-25(15)22)21-17(27)7-6-8-18(21)28/h6-9,11-12,20,27-28H,10,13H2,1-5H3 |
| InChI Key | LCPWCSVTOIPOLU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O6 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 8-(2,6-Dihydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/12603510-85d5-11ee-8dae-c9d7be381372.jpg "2D Structure of 8-(2,6-Dihydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | + | 0.5600 | 56.00% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7472 | 74.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8134 | 81.34% |
| OATP1B3 inhibitior | + | 0.8770 | 87.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9444 | 94.44% |
| P-glycoprotein inhibitior | + | 0.7872 | 78.72% |
| P-glycoprotein substrate | + | 0.5311 | 53.11% |
| CYP3A4 substrate | + | 0.6571 | 65.71% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.7542 | 75.42% |
| CYP3A4 inhibition | - | 0.5439 | 54.39% |
| CYP2C9 inhibition | + | 0.7289 | 72.89% |
| CYP2C19 inhibition | + | 0.8637 | 86.37% |
| CYP2D6 inhibition | - | 0.6576 | 65.76% |
| CYP1A2 inhibition | + | 0.5112 | 51.12% |
| CYP2C8 inhibition | + | 0.4902 | 49.02% |
| CYP inhibitory promiscuity | + | 0.9055 | 90.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6040 | 60.40% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.5398 | 53.98% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7399 | 73.99% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | - | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8210 | 82.10% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5542 | 55.42% |
| Acute Oral Toxicity (c) | III | 0.5337 | 53.37% |
| Estrogen receptor binding | + | 0.8941 | 89.41% |
| Androgen receptor binding | + | 0.6484 | 64.84% |
| Thyroid receptor binding | + | 0.6201 | 62.01% |
| Glucocorticoid receptor binding | + | 0.7955 | 79.55% |
| Aromatase binding | - | 0.4845 | 48.45% |
| PPAR gamma | + | 0.8270 | 82.70% |
| Honey bee toxicity | - | 0.7406 | 74.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 | 99.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.77% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.37% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.01% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.40% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.69% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.75% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.76% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.86% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.74% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.50% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.41% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.02% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.80% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.59% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.56% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.55% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.62% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.34% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.04% | 91.19% |
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 | 21721832 |
| LOTUS | LTS0243736 |
| wikiData | Q105149937 |