3-Hydroxy-7-methoxy-1,9-dipropyldibenzo[b,d]furan-2-carboxylic acid
| Internal ID | 12bf4721-0512-497f-b231-7ba61d5ee3a7 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans |
| IUPAC Name | 3-hydroxy-7-methoxy-1,9-dipropyldibenzofuran-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O5/c1-4-6-11-8-12(24-3)9-15-17(11)19-13(7-5-2)18(20(22)23)14(21)10-16(19)25-15/h8-10,21H,4-7H2,1-3H3,(H,22,23) |
| InChI Key | KAACJAMYBYVFGW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 79.90 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| DTXSID70840536 |
| 3-Hydroxy-7-methoxy-1,9-dipropyldibenzo[b,d]furan-2-carboxylic acid |
![2D Structure of 3-Hydroxy-7-methoxy-1,9-dipropyldibenzo[b,d]furan-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-7-methoxy-19-dipropyldibenzobdfuran-2-carboxylic-acid.jpg "2D Structure of 3-Hydroxy-7-methoxy-1,9-dipropyldibenzo[b,d]furan-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9346 | 93.46% |
| Caco-2 | + | 0.8293 | 82.93% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6502 | 65.02% |
| OATP2B1 inhibitior | - | 0.5704 | 57.04% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.8782 | 87.82% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7527 | 75.27% |
| P-glycoprotein inhibitior | - | 0.6484 | 64.84% |
| P-glycoprotein substrate | - | 0.8370 | 83.70% |
| CYP3A4 substrate | - | 0.5294 | 52.94% |
| CYP2C9 substrate | - | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | - | 0.5082 | 50.82% |
| CYP2C9 inhibition | + | 0.7380 | 73.80% |
| CYP2C19 inhibition | + | 0.5927 | 59.27% |
| CYP2D6 inhibition | - | 0.7568 | 75.68% |
| CYP1A2 inhibition | + | 0.7678 | 76.78% |
| CYP2C8 inhibition | + | 0.5694 | 56.94% |
| CYP inhibitory promiscuity | + | 0.8760 | 87.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5371 | 53.71% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.8039 | 80.39% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7748 | 77.48% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5591 | 55.91% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6644 | 66.44% |
| Acute Oral Toxicity (c) | I | 0.3640 | 36.40% |
| Estrogen receptor binding | + | 0.7838 | 78.38% |
| Androgen receptor binding | + | 0.6958 | 69.58% |
| Thyroid receptor binding | - | 0.5126 | 51.26% |
| Glucocorticoid receptor binding | + | 0.8525 | 85.25% |
| Aromatase binding | + | 0.6497 | 64.97% |
| PPAR gamma | + | 0.9293 | 92.93% |
| Honey bee toxicity | - | 0.8809 | 88.09% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 | 95.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.34% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 89.41% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.32% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.01% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.95% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.65% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.04% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.62% | 94.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.23% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.17% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.74% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.74% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.38% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.89% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.70% | 99.15% |
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 | 71421452 |
| LOTUS | LTS0113890 |
| wikiData | Q82829533 |