6-Hydroxy-8-methoxy-3a-methyl-3a,9b-dihydro-3h-furo[3,2-c]isochromene-2,5-dione
| Internal ID | edf68eae-a69a-49f6-a242-d3690ed100cb |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 6-hydroxy-8-methoxy-3a-methyl-3,9b-dihydrofuro[3,2-c]isochromene-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12O6/c1-13-5-9(15)18-11(13)7-3-6(17-2)4-8(14)10(7)12(16)19-13/h3-4,11,14H,5H2,1-2H3 |
| InChI Key | PLIBTGHSLMVVKU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H12O6 |
| Molecular Weight | 264.23 g/mol |
| Exact Mass | 264.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-8-methoxy-3a-methyl-3a,9b-dihydro-3h-furo[3,2-c]isochromene-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxy-8-methoxy-3a-methyl-3a9b-dihydro-3h-furo32-cisochromene-25-dione.jpg "2D Structure of 6-Hydroxy-8-methoxy-3a-methyl-3a,9b-dihydro-3h-furo[3,2-c]isochromene-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9708 | 97.08% |
| Caco-2 | + | 0.7083 | 70.83% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7554 | 75.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8425 | 84.25% |
| OATP1B3 inhibitior | + | 0.8862 | 88.62% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8304 | 83.04% |
| P-glycoprotein inhibitior | - | 0.9142 | 91.42% |
| P-glycoprotein substrate | - | 0.9280 | 92.80% |
| CYP3A4 substrate | + | 0.6075 | 60.75% |
| CYP2C9 substrate | + | 0.6255 | 62.55% |
| CYP2D6 substrate | - | 0.8449 | 84.49% |
| CYP3A4 inhibition | - | 0.6479 | 64.79% |
| CYP2C9 inhibition | - | 0.8051 | 80.51% |
| CYP2C19 inhibition | - | 0.8246 | 82.46% |
| CYP2D6 inhibition | - | 0.7390 | 73.90% |
| CYP1A2 inhibition | - | 0.7877 | 78.77% |
| CYP2C8 inhibition | + | 0.4448 | 44.48% |
| CYP inhibitory promiscuity | - | 0.8794 | 87.94% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.3616 | 36.16% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | + | 0.7219 | 72.19% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8041 | 80.41% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7640 | 76.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7559 | 75.59% |
| Acute Oral Toxicity (c) | III | 0.5036 | 50.36% |
| Estrogen receptor binding | + | 0.7335 | 73.35% |
| Androgen receptor binding | + | 0.6128 | 61.28% |
| Thyroid receptor binding | - | 0.6016 | 60.16% |
| Glucocorticoid receptor binding | + | 0.5582 | 55.82% |
| Aromatase binding | - | 0.5860 | 58.60% |
| PPAR gamma | + | 0.5896 | 58.96% |
| Honey bee toxicity | - | 0.8676 | 86.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8145 | 81.45% |
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 | 99.73% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.48% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.80% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.83% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.99% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.97% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.82% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.18% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.02% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.00% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.20% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.83% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.73% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.91% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.90% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 83.80% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.90% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.20% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.80% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.11% | 96.09% |
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 | 78125027 |
| LOTUS | LTS0049230 |
| wikiData | Q104194967 |