Furaquinocin F
| Internal ID | 04dc41da-f56f-44dc-b347-119acc739d61 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 4-hydroxy-3-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methoxy-2,3,8-trimethyl-2H-benzo[g][1]benzofuran-6,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O6/c1-11(10-23)7-6-8-22(4)13(3)28-21-16-14(9-15(24)17(21)22)19(26)20(27-5)12(2)18(16)25/h7,9,13,23-24H,6,8,10H2,1-5H3/b11-7+ |
| InChI Key | CHECMYQEPPEBEW-YRNVUSSQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H26O6 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 134985-01-6 |
| 4-hydroxy-3-[(E)-5-hydroxy-4-methylpent-3-enyl]-7-methoxy-2,3,8-trimethyl-2H-benzo[g][1]benzofuran-6,9-dione |
| Naphtho(1,2-b)furan-6,9-dione, 2,3-dihydro-4-hydroxy-3-(5-hydroxy-4-methyl-3-pentenyl)-7-methoxy-2,3,8-trimethyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.6651 | 66.51% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8187 | 81.87% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8139 | 81.39% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6314 | 63.14% |
| BSEP inhibitior | - | 0.5532 | 55.32% |
| P-glycoprotein inhibitior | - | 0.5846 | 58.46% |
| P-glycoprotein substrate | - | 0.6101 | 61.01% |
| CYP3A4 substrate | + | 0.6751 | 67.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8190 | 81.90% |
| CYP3A4 inhibition | + | 0.5439 | 54.39% |
| CYP2C9 inhibition | - | 0.6072 | 60.72% |
| CYP2C19 inhibition | - | 0.6718 | 67.18% |
| CYP2D6 inhibition | - | 0.8897 | 88.97% |
| CYP1A2 inhibition | + | 0.7237 | 72.37% |
| CYP2C8 inhibition | - | 0.6322 | 63.22% |
| CYP inhibitory promiscuity | + | 0.5951 | 59.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5865 | 58.65% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8036 | 80.36% |
| Skin irritation | - | 0.6855 | 68.55% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5801 | 58.01% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5513 | 55.13% |
| skin sensitisation | - | 0.8722 | 87.22% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4051 | 40.51% |
| Estrogen receptor binding | + | 0.8332 | 83.32% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5348 | 53.48% |
| Glucocorticoid receptor binding | + | 0.7968 | 79.68% |
| Aromatase binding | + | 0.7055 | 70.55% |
| PPAR gamma | + | 0.7456 | 74.56% |
| Honey bee toxicity | - | 0.7463 | 74.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 98.08% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.92% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.78% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.04% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.01% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.89% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.82% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.86% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.14% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.46% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.27% | 97.14% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.58% | 95.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.10% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.42% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.89% | 82.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.02% | 91.07% |
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 | 6439388 |
| LOTUS | LTS0205619 |
| wikiData | Q104958675 |