(6aR,11aR)-7,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,10-diol
| Internal ID | a39bac42-f253-4b55-81bd-dd391a13d184 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (6aR,11aR)-7,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O6/c1-20-12-6-13(21-2)15(19)17-14(12)10-7-22-11-5-8(18)3-4-9(11)16(10)23-17/h3-6,10,16,18-19H,7H2,1-2H3/t10-,16-/m0/s1 |
| InChI Key | HBWPKRROSQFCEU-QFYYESIMSA-N |
| Popularity | 2 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 (6aR,11aR)-7,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,10-diol](https://plantaedb.com/storage/docs/compounds/2023/11/6ar11ar-79-dimethoxy-6a11a-dihydro-6h-1benzofuro32-cchromene-310-diol.jpg "2D Structure of (6aR,11aR)-7,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,10-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9616 | 96.16% |
| Caco-2 | + | 0.7590 | 75.90% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7871 | 78.71% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7670 | 76.70% |
| P-glycoprotein inhibitior | - | 0.6904 | 69.04% |
| P-glycoprotein substrate | - | 0.5252 | 52.52% |
| CYP3A4 substrate | + | 0.5771 | 57.71% |
| CYP2C9 substrate | - | 0.7778 | 77.78% |
| CYP2D6 substrate | + | 0.4927 | 49.27% |
| CYP3A4 inhibition | - | 0.5254 | 52.54% |
| CYP2C9 inhibition | + | 0.7082 | 70.82% |
| CYP2C19 inhibition | + | 0.8862 | 88.62% |
| CYP2D6 inhibition | + | 0.7067 | 70.67% |
| CYP1A2 inhibition | + | 0.8620 | 86.20% |
| CYP2C8 inhibition | + | 0.8085 | 80.85% |
| CYP inhibitory promiscuity | + | 0.8401 | 84.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4989 | 49.89% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.5708 | 57.08% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6100 | 61.00% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7637 | 76.37% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8077 | 80.77% |
| Acute Oral Toxicity (c) | III | 0.7204 | 72.04% |
| Estrogen receptor binding | + | 0.7064 | 70.64% |
| Androgen receptor binding | + | 0.7053 | 70.53% |
| Thyroid receptor binding | + | 0.7424 | 74.24% |
| Glucocorticoid receptor binding | + | 0.7033 | 70.33% |
| Aromatase binding | - | 0.6227 | 62.27% |
| PPAR gamma | + | 0.5409 | 54.09% |
| Honey bee toxicity | - | 0.8134 | 81.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6551 | 65.51% |
| Fish aquatic toxicity | + | 0.7963 | 79.63% |
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 | 96.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.28% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.06% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.33% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.29% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.10% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.75% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.02% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.20% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.77% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.56% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.41% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.18% | 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 | 102188570 |
| LOTUS | LTS0100292 |
| wikiData | Q105025517 |