4-Hydroxy-6-(3-methyl-2-butenyl-)-7,8-dimethoxy-5H-furo[3,2-b]xanthene-5-one
| Internal ID | c7bdec43-c054-458b-886b-ac04c8239f97 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones |
| IUPAC Name | 4-hydroxy-7,8-dimethoxy-6-(3-methylbut-2-enyl)furo[3,2-b]xanthen-5-one |
| SMILES (Canonical) | CC(=CCC1=C2C(=CC(=C1OC)OC)OC3=C(C2=O)C(=C4C=COC4=C3)O)C |
| SMILES (Isomeric) | CC(=CCC1=C2C(=CC(=C1OC)OC)OC3=C(C2=O)C(=C4C=COC4=C3)O)C |
| InChI | InChI=1S/C22H20O6/c1-11(2)5-6-13-18-15(10-17(25-3)22(13)26-4)28-16-9-14-12(7-8-27-14)20(23)19(16)21(18)24/h5,7-10,23H,6H2,1-4H3 |
| InChI Key | RJQGTNXLUPWEKK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H20O6 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 78.10 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 4-Hydroxy-6-(3-methyl-2-butenyl-)-7,8-dimethoxy-5H-furo[3,2-b]xanthene-5-one |
![2D Structure of 4-Hydroxy-6-(3-methyl-2-butenyl-)-7,8-dimethoxy-5H-furo[3,2-b]xanthene-5-one](https://plantaedb.com/storage/docs/compounds/2023/07/4-hydroxy-6-3-methyl-2-butenyl-78-dimethoxy-5h-furo32-bxanthene-5-one.jpg "2D Structure of 4-Hydroxy-6-(3-methyl-2-butenyl-)-7,8-dimethoxy-5H-furo[3,2-b]xanthene-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.9211 | 92.11% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7219 | 72.19% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9100 | 91.00% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7566 | 75.66% |
| P-glycoprotein inhibitior | + | 0.8453 | 84.53% |
| P-glycoprotein substrate | - | 0.6215 | 62.15% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.8145 | 81.45% |
| CYP3A4 inhibition | + | 0.5275 | 52.75% |
| CYP2C9 inhibition | + | 0.6497 | 64.97% |
| CYP2C19 inhibition | + | 0.9315 | 93.15% |
| CYP2D6 inhibition | - | 0.5515 | 55.15% |
| CYP1A2 inhibition | + | 0.8261 | 82.61% |
| CYP2C8 inhibition | + | 0.6325 | 63.25% |
| CYP inhibitory promiscuity | + | 0.8890 | 88.90% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4648 | 46.48% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.5504 | 55.04% |
| Skin irritation | - | 0.7419 | 74.19% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | + | 0.6136 | 61.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7349 | 73.49% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9492 | 94.92% |
| Acute Oral Toxicity (c) | III | 0.4795 | 47.95% |
| Estrogen receptor binding | + | 0.8112 | 81.12% |
| Androgen receptor binding | + | 0.7985 | 79.85% |
| Thyroid receptor binding | + | 0.5497 | 54.97% |
| Glucocorticoid receptor binding | + | 0.8433 | 84.33% |
| Aromatase binding | - | 0.5280 | 52.80% |
| PPAR gamma | + | 0.9220 | 92.20% |
| Honey bee toxicity | - | 0.7454 | 74.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 99.21% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.15% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.65% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.92% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.92% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.47% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.36% | 91.49% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 91.92% | 94.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.09% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.59% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.37% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.90% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.78% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.71% | 94.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.77% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101193830 |
| NPASS | NPC36605 |
| LOTUS | LTS0117978 |
| wikiData | Q105237698 |