3,7-Dihydroxy-1-methyldibenzofuran-2,9-dicarboxylic acid
| Internal ID | feaef080-153c-45fa-ae28-85a29c4c34de |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans |
| IUPAC Name | 3,7-dihydroxy-9-methyldibenzofuran-1,8-dicarboxylic acid |
| SMILES (Canonical) | CC1=C(C(=CC2=C1C3=C(C=C(C=C3O2)O)C(=O)O)O)C(=O)O |
| SMILES (Isomeric) | CC1=C(C(=CC2=C1C3=C(C=C(C=C3O2)O)C(=O)O)O)C(=O)O |
| InChI | InChI=1S/C15H10O7/c1-5-11(15(20)21)8(17)4-10-12(5)13-7(14(18)19)2-6(16)3-9(13)22-10/h2-4,16-17H,1H3,(H,18,19)(H,20,21) |
| InChI Key | CLUOTLDISQFDSF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H10O7 |
| Molecular Weight | 302.23 g/mol |
| Exact Mass | 302.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| RefChem:91854 |
| 3,7-dihydroxy-9-methyldibenzofuran-1,8-dicarboxylic acid |
| CHEMBL4083702 |
| CHEBI:206599 |
| 3,7-dihydroxy-9-methyldibenzouran-1,8-dicarboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | - | 0.5867 | 58.67% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7251 | 72.51% |
| OATP2B1 inhibitior | - | 0.6801 | 68.01% |
| OATP1B1 inhibitior | + | 0.8853 | 88.53% |
| OATP1B3 inhibitior | + | 0.8209 | 82.09% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8797 | 87.97% |
| P-glycoprotein inhibitior | - | 0.9488 | 94.88% |
| P-glycoprotein substrate | - | 0.9099 | 90.99% |
| CYP3A4 substrate | - | 0.6321 | 63.21% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.9108 | 91.08% |
| CYP3A4 inhibition | - | 0.7926 | 79.26% |
| CYP2C9 inhibition | + | 0.7542 | 75.42% |
| CYP2C19 inhibition | - | 0.8111 | 81.11% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | + | 0.6061 | 60.61% |
| CYP2C8 inhibition | - | 0.5614 | 56.14% |
| CYP inhibitory promiscuity | - | 0.5496 | 54.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4834 | 48.34% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | + | 0.5355 | 53.55% |
| Skin irritation | - | 0.5118 | 51.18% |
| Skin corrosion | - | 0.9108 | 91.08% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7867 | 78.67% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.8515 | 85.15% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4845 | 48.45% |
| Acute Oral Toxicity (c) | III | 0.4292 | 42.92% |
| Estrogen receptor binding | + | 0.5768 | 57.68% |
| Androgen receptor binding | + | 0.6825 | 68.25% |
| Thyroid receptor binding | - | 0.7073 | 70.73% |
| Glucocorticoid receptor binding | + | 0.7442 | 74.42% |
| Aromatase binding | - | 0.7147 | 71.47% |
| PPAR gamma | + | 0.7594 | 75.94% |
| Honey bee toxicity | - | 0.9280 | 92.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 94.04% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.42% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.97% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.89% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.64% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.73% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.58% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.47% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.18% | 99.15% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.43% | 95.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.04% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.86% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.69% | 93.56% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 81.42% | 92.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.88% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.54% | 99.17% |
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 | 132850348 |
| LOTUS | LTS0253684 |
| wikiData | Q103817853 |