5-Hydroxy-2-methoxynaphtho(9-c)furan-1,4-dione
| Internal ID | d66eec67-8a34-4f7f-9d8c-328b0e9f3874 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 9-hydroxy-6-methoxy-1,3-dihydrobenzo[f][2]benzofuran-5,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H10O5/c1-17-10-3-9(14)11-7(12(10)15)2-6-4-18-5-8(6)13(11)16/h2-3,16H,4-5H2,1H3 |
| InChI Key | KPBLKNPHEGOFOT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H10O5 |
| Molecular Weight | 246.21 g/mol |
| Exact Mass | 246.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 5-Hydroxy-2-methoxynaphtho(9-c)furan-1,4-dione |
| 9-hydroxy-6-methoxy-1,3-dihydrobenzo(f)(2)benzofuran-5,8-dione |
| 9-hydroxy-6-methoxy-1,3-dihydrobenzo[f][2]benzofuran-5,8-dione |
| RefChem:102760 |
| CHEBI:209281 |
| 9-hydroxy-6-methoxy-1,3-dihydrobenzo[][2]benzouran-5,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6631 | 66.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8152 | 81.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.9804 | 98.04% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8054 | 80.54% |
| P-glycoprotein inhibitior | - | 0.9104 | 91.04% |
| P-glycoprotein substrate | - | 0.8112 | 81.12% |
| CYP3A4 substrate | + | 0.5355 | 53.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.5623 | 56.23% |
| CYP2C9 inhibition | + | 0.7306 | 73.06% |
| CYP2C19 inhibition | + | 0.6962 | 69.62% |
| CYP2D6 inhibition | - | 0.8738 | 87.38% |
| CYP1A2 inhibition | + | 0.7001 | 70.01% |
| CYP2C8 inhibition | - | 0.8002 | 80.02% |
| CYP inhibitory promiscuity | + | 0.6614 | 66.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4523 | 45.23% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | + | 0.8152 | 81.52% |
| Skin irritation | - | 0.7416 | 74.16% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7678 | 76.78% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7791 | 77.91% |
| skin sensitisation | - | 0.6948 | 69.48% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6334 | 63.34% |
| Acute Oral Toxicity (c) | III | 0.4127 | 41.27% |
| Estrogen receptor binding | + | 0.7001 | 70.01% |
| Androgen receptor binding | + | 0.5637 | 56.37% |
| Thyroid receptor binding | - | 0.8023 | 80.23% |
| Glucocorticoid receptor binding | + | 0.5701 | 57.01% |
| Aromatase binding | + | 0.6195 | 61.95% |
| PPAR gamma | + | 0.6021 | 60.21% |
| Honey bee toxicity | - | 0.8643 | 86.43% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9756 | 97.56% |
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 | 99.02% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.00% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.07% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.71% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.05% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.47% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.12% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.79% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.42% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.33% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.51% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.21% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.16% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.44% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.58% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.83% | 96.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.81% | 92.68% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.08% | 99.17% |
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 | 146683124 |
| LOTUS | LTS0237676 |
| wikiData | Q105144095 |