3,8-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,9-diol
| Internal ID | 38a69097-2a04-46bc-91c2-1c59e600cf3e |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | 3,8-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O6/c1-20-12-4-3-8-16-10(7-22-17(8)15(12)19)9-5-14(21-2)11(18)6-13(9)23-16/h3-6,10,16,18-19H,7H2,1-2H3 |
| InChI Key | VZIKGICBEBXIRX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3,8-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/38-dimethoxy-6a11a-dihydro-6h-1benzofuro32-cchromene-49-diol.jpg "2D Structure of 3,8-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9197 | 91.97% |
| Caco-2 | + | 0.7110 | 71.10% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7734 | 77.34% |
| OATP2B1 inhibitior | - | 0.8659 | 86.59% |
| OATP1B1 inhibitior | + | 0.9291 | 92.91% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6818 | 68.18% |
| P-glycoprotein inhibitior | - | 0.7933 | 79.33% |
| P-glycoprotein substrate | - | 0.7373 | 73.73% |
| CYP3A4 substrate | + | 0.5525 | 55.25% |
| CYP2C9 substrate | - | 0.7778 | 77.78% |
| CYP2D6 substrate | + | 0.4927 | 49.27% |
| CYP3A4 inhibition | - | 0.5178 | 51.78% |
| CYP2C9 inhibition | + | 0.7871 | 78.71% |
| CYP2C19 inhibition | + | 0.8903 | 89.03% |
| CYP2D6 inhibition | + | 0.7325 | 73.25% |
| CYP1A2 inhibition | + | 0.8421 | 84.21% |
| CYP2C8 inhibition | + | 0.7052 | 70.52% |
| CYP inhibitory promiscuity | + | 0.8563 | 85.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4861 | 48.61% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.5198 | 51.98% |
| Skin irritation | - | 0.7655 | 76.55% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6871 | 68.71% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8105 | 81.05% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8022 | 80.22% |
| Acute Oral Toxicity (c) | III | 0.6606 | 66.06% |
| Estrogen receptor binding | + | 0.6784 | 67.84% |
| Androgen receptor binding | + | 0.5264 | 52.64% |
| Thyroid receptor binding | + | 0.6723 | 67.23% |
| Glucocorticoid receptor binding | + | 0.6484 | 64.84% |
| Aromatase binding | - | 0.7261 | 72.61% |
| PPAR gamma | + | 0.6847 | 68.47% |
| Honey bee toxicity | - | 0.8545 | 85.45% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5751 | 57.51% |
| Fish aquatic toxicity | + | 0.8059 | 80.59% |
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 | 97.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.96% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.29% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.89% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.55% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.15% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.11% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.82% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.24% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.04% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.45% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.36% | 99.17% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.25% | 82.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.52% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162870987 |
| LOTUS | LTS0175576 |
| wikiData | Q104403693 |