(6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-8,9-diol
| Internal ID | 022a2803-f7d7-4b23-8eca-e1e03e2d498f |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-8,9-diol |
| SMILES (Canonical) | COC1=CC2=C(C=C1)C3C(CO2)C4=CC(=C(C=C4O3)O)O |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)[C@H]3[C@@H](CO2)C4=CC(=C(C=C4O3)O)O |
| InChI | InChI=1S/C16H14O5/c1-19-8-2-3-9-14(4-8)20-7-11-10-5-12(17)13(18)6-15(10)21-16(9)11/h2-6,11,16-18H,7H2,1H3/t11-,16-/m0/s1 |
| InChI Key | PBVGYVJIVLAMFY-ZBEGNZNMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O5 |
| Molecular Weight | 286.28 g/mol |
| Exact Mass | 286.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| NSC-625327 |
![2D Structure of (6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-8,9-diol](https://plantaedb.com/storage/docs/compounds/2023/07/6ar11ar-3-methoxy-6a11a-dihydro-6h-1benzofuro32-cchromene-89-diol.jpg "2D Structure of (6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-8,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9399 | 93.99% |
| Caco-2 | - | 0.6340 | 63.40% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7671 | 76.71% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9352 | 93.52% |
| OATP1B3 inhibitior | + | 0.9871 | 98.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7127 | 71.27% |
| P-glycoprotein inhibitior | - | 0.8738 | 87.38% |
| P-glycoprotein substrate | - | 0.7829 | 78.29% |
| CYP3A4 substrate | + | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | + | 0.4370 | 43.70% |
| CYP3A4 inhibition | - | 0.6960 | 69.60% |
| CYP2C9 inhibition | + | 0.5092 | 50.92% |
| CYP2C19 inhibition | + | 0.7744 | 77.44% |
| CYP2D6 inhibition | - | 0.5109 | 51.09% |
| CYP1A2 inhibition | + | 0.8890 | 88.90% |
| CYP2C8 inhibition | + | 0.4702 | 47.02% |
| CYP inhibitory promiscuity | + | 0.7214 | 72.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4386 | 43.86% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.4945 | 49.45% |
| Skin irritation | - | 0.7252 | 72.52% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6338 | 63.38% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.7861 | 78.61% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7906 | 79.06% |
| Acute Oral Toxicity (c) | III | 0.7443 | 74.43% |
| Estrogen receptor binding | + | 0.5631 | 56.31% |
| Androgen receptor binding | + | 0.5712 | 57.12% |
| Thyroid receptor binding | + | 0.8065 | 80.65% |
| Glucocorticoid receptor binding | + | 0.7097 | 70.97% |
| Aromatase binding | - | 0.6270 | 62.70% |
| PPAR gamma | + | 0.7182 | 71.82% |
| Honey bee toxicity | - | 0.8750 | 87.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7906 | 79.06% |
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 | 98.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.90% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.53% | 99.15% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 87.64% | 95.55% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.58% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.30% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.35% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.26% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.81% | 90.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.77% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.60% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.01% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.25% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.78% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.74% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.66% | 93.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.62% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.78% | 94.80% |
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