3,7-Dimethoxy-1,9-dimethyldibenzofuran-2-carboxylic acid
| Internal ID | 23014726-b358-4146-9d0a-6ca3035ecfa9 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans |
| IUPAC Name | 3,7-dimethoxy-1,9-dimethyldibenzofuran-2-carboxylic acid |
| SMILES (Canonical) | CC1=CC(=CC2=C1C3=C(C(=C(C=C3O2)OC)C(=O)O)C)OC |
| SMILES (Isomeric) | CC1=CC(=CC2=C1C3=C(C(=C(C=C3O2)OC)C(=O)O)C)OC |
| InChI | InChI=1S/C17H16O5/c1-8-5-10(20-3)6-12-14(8)15-9(2)16(17(18)19)11(21-4)7-13(15)22-12/h5-7H,1-4H3,(H,18,19) |
| InChI Key | AVVSZZOYGZWHMW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O5 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.8279 | 82.79% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6870 | 68.70% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7186 | 71.86% |
| P-glycoprotein inhibitior | - | 0.6104 | 61.04% |
| P-glycoprotein substrate | - | 0.8756 | 87.56% |
| CYP3A4 substrate | - | 0.5569 | 55.69% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.9042 | 90.42% |
| CYP3A4 inhibition | - | 0.7089 | 70.89% |
| CYP2C9 inhibition | - | 0.6126 | 61.26% |
| CYP2C19 inhibition | - | 0.5667 | 56.67% |
| CYP2D6 inhibition | - | 0.9014 | 90.14% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | + | 0.4648 | 46.48% |
| CYP inhibitory promiscuity | + | 0.6146 | 61.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Danger | 0.3827 | 38.27% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | + | 0.6368 | 63.68% |
| Skin irritation | - | 0.7820 | 78.20% |
| Skin corrosion | - | 0.9897 | 98.97% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4375 | 43.75% |
| Micronuclear | + | 0.8159 | 81.59% |
| Hepatotoxicity | - | 0.5935 | 59.35% |
| skin sensitisation | - | 0.9261 | 92.61% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7173 | 71.73% |
| Acute Oral Toxicity (c) | II | 0.6616 | 66.16% |
| Estrogen receptor binding | + | 0.7680 | 76.80% |
| Androgen receptor binding | + | 0.6540 | 65.40% |
| Thyroid receptor binding | - | 0.5692 | 56.92% |
| Glucocorticoid receptor binding | + | 0.7491 | 74.91% |
| Aromatase binding | + | 0.7671 | 76.71% |
| PPAR gamma | + | 0.7891 | 78.91% |
| Honey bee toxicity | - | 0.8814 | 88.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.90% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.67% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.92% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.54% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.37% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.23% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 84.15% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.12% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.07% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.29% | 97.36% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.04% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.83% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.90% | 98.75% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.76% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86107771 |
| LOTUS | LTS0037057 |
| wikiData | Q104919869 |