7-Hydroxy-4-(4-hydroxyphenyl)-8-methoxydibenzofuran-2-carboxylic acid
| Internal ID | bc60af68-0ab6-4cc8-9c32-887465daa2fd |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 7-hydroxy-4-(4-hydroxyphenyl)-8-methoxydibenzofuran-2-carboxylic acid |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C3=C(O2)C(=CC(=C3)C(=O)O)C4=CC=C(C=C4)O)O |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C3=C(O2)C(=CC(=C3)C(=O)O)C4=CC=C(C=C4)O)O |
| InChI | InChI=1S/C20H14O6/c1-25-18-8-14-15-7-11(20(23)24)6-13(10-2-4-12(21)5-3-10)19(15)26-17(14)9-16(18)22/h2-9,21-22H,1H3,(H,23,24) |
| InChI Key | IIWIZLFAVSKXQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H14O6 |
| Molecular Weight | 350.30 g/mol |
| Exact Mass | 350.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.5436 | 54.36% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7591 | 75.91% |
| OATP2B1 inhibitior | + | 0.5683 | 56.83% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4740 | 47.40% |
| P-glycoprotein inhibitior | - | 0.4374 | 43.74% |
| P-glycoprotein substrate | - | 0.7635 | 76.35% |
| CYP3A4 substrate | + | 0.5297 | 52.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8464 | 84.64% |
| CYP3A4 inhibition | - | 0.6471 | 64.71% |
| CYP2C9 inhibition | + | 0.9226 | 92.26% |
| CYP2C19 inhibition | + | 0.8189 | 81.89% |
| CYP2D6 inhibition | - | 0.8311 | 83.11% |
| CYP1A2 inhibition | + | 0.6877 | 68.77% |
| CYP2C8 inhibition | + | 0.9016 | 90.16% |
| CYP inhibitory promiscuity | + | 0.7906 | 79.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Warning | 0.4113 | 41.13% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.5498 | 54.98% |
| Skin irritation | - | 0.6572 | 65.72% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | - | 0.6623 | 66.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6476 | 64.76% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6466 | 64.66% |
| skin sensitisation | - | 0.9211 | 92.11% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5914 | 59.14% |
| Acute Oral Toxicity (c) | III | 0.5976 | 59.76% |
| Estrogen receptor binding | + | 0.7708 | 77.08% |
| Androgen receptor binding | + | 0.9178 | 91.78% |
| Thyroid receptor binding | + | 0.5161 | 51.61% |
| Glucocorticoid receptor binding | + | 0.8688 | 86.88% |
| Aromatase binding | + | 0.6733 | 67.33% |
| PPAR gamma | + | 0.7907 | 79.07% |
| Honey bee toxicity | - | 0.8699 | 86.99% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9711 | 97.11% |
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 | 96.23% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.77% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.58% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 91.79% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.68% | 89.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.67% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.50% | 99.23% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 88.85% | 89.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.67% | 98.75% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.59% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.02% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.81% | 91.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.96% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.94% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.83% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.34% | 81.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.73% | 93.31% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.58% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101086146 |
| LOTUS | LTS0008833 |
| wikiData | Q104168831 |