Furaquinocin C
| Internal ID | 0a401507-d061-4ddf-b184-5ca0368dfcb4 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 4-hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methylpent-3-enyl)-2H-benzo[g][1]benzofuran-6,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O5/c1-11(2)8-7-9-22(5)13(4)27-21-16-14(10-15(23)17(21)22)19(25)20(26-6)12(3)18(16)24/h8,10,13,23H,7,9H2,1-6H3 |
| InChI Key | GDSPWZDWUUGKIM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H26O5 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 134984-98-8 |
| 4-hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methylpent-3-enyl)-2H-benzo[g][1]benzofuran-6,9-dione |
| DTXSID90928840 |
| 4-hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methylpent-3-en-1-yl)-2,3-dihydronaphtho[1,2-b]furan-6,9-dione |
| Naphtho(1,2-b)furan-6,9-dione, 2,3-dihydro-4-hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methyl-3-pentenyl)- |
| NCGC00384938-01!4-hydroxy-7-methoxy-2,3,8-trimethyl-3-(4-methylpent-3-enyl)-2H-benzo[g][1]benzofuran-6,9-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.7804 | 78.04% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7465 | 74.65% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8004 | 80.04% |
| OATP1B3 inhibitior | + | 0.8361 | 83.61% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5625 | 56.25% |
| P-glycoprotein inhibitior | - | 0.4638 | 46.38% |
| P-glycoprotein substrate | - | 0.7049 | 70.49% |
| CYP3A4 substrate | + | 0.6524 | 65.24% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8078 | 80.78% |
| CYP3A4 inhibition | - | 0.6287 | 62.87% |
| CYP2C9 inhibition | + | 0.7080 | 70.80% |
| CYP2C19 inhibition | + | 0.5834 | 58.34% |
| CYP2D6 inhibition | - | 0.7817 | 78.17% |
| CYP1A2 inhibition | + | 0.7981 | 79.81% |
| CYP2C8 inhibition | - | 0.7219 | 72.19% |
| CYP inhibitory promiscuity | + | 0.7730 | 77.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5351 | 53.51% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.7431 | 74.31% |
| Skin irritation | - | 0.6943 | 69.43% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5590 | 55.90% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6263 | 62.63% |
| skin sensitisation | - | 0.7694 | 76.94% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4899 | 48.99% |
| Acute Oral Toxicity (c) | III | 0.4951 | 49.51% |
| Estrogen receptor binding | + | 0.8249 | 82.49% |
| Androgen receptor binding | - | 0.5350 | 53.50% |
| Thyroid receptor binding | + | 0.6384 | 63.84% |
| Glucocorticoid receptor binding | + | 0.8290 | 82.90% |
| Aromatase binding | + | 0.5824 | 58.24% |
| PPAR gamma | + | 0.8189 | 81.89% |
| Honey bee toxicity | - | 0.7385 | 73.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 98.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.73% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.84% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.82% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.92% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.67% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.56% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.62% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.96% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.74% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.68% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.67% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.93% | 94.00% |
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 | 131835 |
| LOTUS | LTS0026176 |
| wikiData | Q82903665 |