9-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
| Internal ID | ed96d478-77f2-4dd8-91fa-1ecf4f93487f |
| Taxonomy | Lignans, neolignans and related compounds > Arylnaphthalene lignans |
| IUPAC Name | 9-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O7/c1-24-15-5-10(3-4-14(15)22)18-11-6-16-17(28-9-27-16)7-12(11)20(25-2)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3 |
| InChI Key | MYHQKXLXNZTDIB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H16O7 |
| Molecular Weight | 380.30 g/mol |
| Exact Mass | 380.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 9-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/9-4-hydroxy-3-methoxyphenyl-5-methoxy-6h-2benzofuro56-f13benzodioxol-8-one.jpg "2D Structure of 9-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | + | 0.7842 | 78.42% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7717 | 77.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9539 | 95.39% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8819 | 88.19% |
| P-glycoprotein inhibitior | - | 0.5711 | 57.11% |
| P-glycoprotein substrate | - | 0.9151 | 91.51% |
| CYP3A4 substrate | + | 0.5480 | 54.80% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8332 | 83.32% |
| CYP3A4 inhibition | + | 0.8765 | 87.65% |
| CYP2C9 inhibition | + | 0.9301 | 93.01% |
| CYP2C19 inhibition | + | 0.9038 | 90.38% |
| CYP2D6 inhibition | - | 0.6425 | 64.25% |
| CYP1A2 inhibition | - | 0.7785 | 77.85% |
| CYP2C8 inhibition | + | 0.6407 | 64.07% |
| CYP inhibitory promiscuity | + | 0.8812 | 88.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4099 | 40.99% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.5818 | 58.18% |
| Skin irritation | - | 0.7884 | 78.84% |
| Skin corrosion | - | 0.9645 | 96.45% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5493 | 54.93% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7043 | 70.43% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4470 | 44.70% |
| Estrogen receptor binding | + | 0.9411 | 94.11% |
| Androgen receptor binding | + | 0.7018 | 70.18% |
| Thyroid receptor binding | + | 0.6428 | 64.28% |
| Glucocorticoid receptor binding | + | 0.9357 | 93.57% |
| Aromatase binding | + | 0.5936 | 59.36% |
| PPAR gamma | + | 0.8450 | 84.50% |
| Honey bee toxicity | - | 0.8446 | 84.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.9556 | 95.56% |
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 | 99.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.92% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.27% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.69% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.99% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.53% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.71% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.21% | 92.62% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 92.21% | 98.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.65% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.64% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.17% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.61% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.79% | 94.80% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 85.47% | 88.48% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.94% | 85.14% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.81% | 80.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.71% | 99.23% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.36% | 80.96% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.35% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.16% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.13% | 93.31% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.00% | 82.67% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.20% | 85.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.12% | 95.53% |
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 | 10809772 |
| LOTUS | LTS0216504 |
| wikiData | Q105174908 |