3-(1-Butyl-1,6-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-4-yloxy)-4,6-dihydroxy-2-pentylbenzoic acid
| Internal ID | 08cacb01-2c6f-4cd8-bbe1-8e62c4652e28 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 3-[(1-butyl-1,6-dimethoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid |
| SMILES (Canonical) | CCCCCC1=C(C(=CC(=C1OC2=CC(=CC3=C2C(=O)OC3(CCCC)OC)OC)O)O)C(=O)O |
| SMILES (Isomeric) | CCCCCC1=C(C(=CC(=C1OC2=CC(=CC3=C2C(=O)OC3(CCCC)OC)OC)O)O)C(=O)O |
| InChI | InChI=1S/C26H32O9/c1-5-7-9-10-16-21(24(29)30)18(27)14-19(28)23(16)34-20-13-15(32-3)12-17-22(20)25(31)35-26(17,33-4)11-8-6-2/h12-14,27-28H,5-11H2,1-4H3,(H,29,30) |
| InChI Key | RVLAGCKOEKBSNY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H32O9 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.49 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| SCHEMBL23747848 |
| BDBM50294527 |
| 3-(1-butyl-1,6-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-4-yloxy)-4,6-dihydroxy-2-pentylbenzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8881 | 88.81% |
| Caco-2 | - | 0.5995 | 59.95% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6733 | 67.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7502 | 75.02% |
| OATP1B3 inhibitior | + | 0.7910 | 79.10% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9582 | 95.82% |
| P-glycoprotein inhibitior | + | 0.7861 | 78.61% |
| P-glycoprotein substrate | - | 0.5469 | 54.69% |
| CYP3A4 substrate | + | 0.6368 | 63.68% |
| CYP2C9 substrate | + | 0.5953 | 59.53% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | + | 0.5652 | 56.52% |
| CYP2C9 inhibition | - | 0.6595 | 65.95% |
| CYP2C19 inhibition | - | 0.7218 | 72.18% |
| CYP2D6 inhibition | - | 0.8899 | 88.99% |
| CYP1A2 inhibition | - | 0.5442 | 54.42% |
| CYP2C8 inhibition | + | 0.8077 | 80.77% |
| CYP inhibitory promiscuity | - | 0.5284 | 52.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6150 | 61.50% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.7931 | 79.31% |
| Skin irritation | - | 0.7422 | 74.22% |
| Skin corrosion | - | 0.9172 | 91.72% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4155 | 41.55% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5357 | 53.57% |
| skin sensitisation | - | 0.8992 | 89.92% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5653 | 56.53% |
| Acute Oral Toxicity (c) | III | 0.3286 | 32.86% |
| Estrogen receptor binding | + | 0.7570 | 75.70% |
| Androgen receptor binding | + | 0.7360 | 73.60% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7991 | 79.91% |
| Aromatase binding | + | 0.6686 | 66.86% |
| PPAR gamma | + | 0.7545 | 75.45% |
| Honey bee toxicity | - | 0.9211 | 92.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 97.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.55% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.60% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.10% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.85% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.68% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.07% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.90% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.22% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.41% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.58% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.56% | 92.08% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.19% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.17% | 94.42% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.16% | 82.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.19% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.92% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.46% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44188090 |
| LOTUS | LTS0056216 |
| wikiData | Q105246092 |