4,8,9-trimethoxy-2,3,3-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one
| Internal ID | 8704e272-7163-47c7-9f36-af0e13e52461 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones |
| IUPAC Name | 4,8,9-trimethoxy-2,3,3-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O6/c1-13(2)9-10-15-11-16-21(27)19-17(32-23(16)25(30-8)22(15)28-6)12-18-20(24(19)29-7)26(4,5)14(3)31-18/h9,11-12,14H,10H2,1-8H3 |
| InChI Key | ZIFURRONLKVBFN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O6 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4,8,9-trimethoxy-2,3,3-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/489-trimethoxy-233-trimethyl-7-3-methylbut-2-enyl-2h-furo32-bxanthen-5-one.jpg "2D Structure of 4,8,9-trimethoxy-2,3,3-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7213 | 72.13% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6771 | 67.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9033 | 90.33% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8782 | 87.82% |
| P-glycoprotein inhibitior | + | 0.8813 | 88.13% |
| P-glycoprotein substrate | - | 0.5540 | 55.40% |
| CYP3A4 substrate | + | 0.6131 | 61.31% |
| CYP2C9 substrate | - | 0.8228 | 82.28% |
| CYP2D6 substrate | - | 0.7689 | 76.89% |
| CYP3A4 inhibition | + | 0.7398 | 73.98% |
| CYP2C9 inhibition | - | 0.5242 | 52.42% |
| CYP2C19 inhibition | + | 0.9073 | 90.73% |
| CYP2D6 inhibition | - | 0.6801 | 68.01% |
| CYP1A2 inhibition | + | 0.7791 | 77.91% |
| CYP2C8 inhibition | - | 0.6419 | 64.19% |
| CYP inhibitory promiscuity | + | 0.9155 | 91.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4876 | 48.76% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.7382 | 73.82% |
| Skin irritation | - | 0.7478 | 74.78% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | + | 0.5863 | 58.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7298 | 72.98% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6962 | 69.62% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8160 | 81.60% |
| Acute Oral Toxicity (c) | III | 0.5548 | 55.48% |
| Estrogen receptor binding | + | 0.8118 | 81.18% |
| Androgen receptor binding | + | 0.6372 | 63.72% |
| Thyroid receptor binding | + | 0.7202 | 72.02% |
| Glucocorticoid receptor binding | + | 0.8424 | 84.24% |
| Aromatase binding | + | 0.7761 | 77.61% |
| PPAR gamma | + | 0.8438 | 84.38% |
| Honey bee toxicity | - | 0.7290 | 72.90% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 98.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.98% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.62% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.35% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.66% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.08% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.69% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.18% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.46% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.06% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.76% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.09% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.50% | 96.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.39% | 89.50% |
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 | 132491759 |
| LOTUS | LTS0007104 |
| wikiData | Q105376312 |