3-Hydroxy-7-methoxy-1,9-dimethyldibenzofuran
| Internal ID | 61c94fcb-3d0b-4c37-9ce4-6f32b8e9bd10 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans |
| IUPAC Name | 7-methoxy-1,9-dimethyldibenzofuran-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O3/c1-8-4-10(16)6-12-14(8)15-9(2)5-11(17-3)7-13(15)18-12/h4-7,16H,1-3H3 |
| InChI Key | ZMMPJNGZIMNMNG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H14O3 |
| Molecular Weight | 242.27 g/mol |
| Exact Mass | 242.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 42.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.7762 | 77.62% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6140 | 61.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9154 | 91.54% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7277 | 72.77% |
| P-glycoprotein inhibitior | - | 0.8524 | 85.24% |
| P-glycoprotein substrate | - | 0.9362 | 93.62% |
| CYP3A4 substrate | - | 0.5871 | 58.71% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | + | 0.3733 | 37.33% |
| CYP3A4 inhibition | - | 0.7490 | 74.90% |
| CYP2C9 inhibition | - | 0.7895 | 78.95% |
| CYP2C19 inhibition | + | 0.6107 | 61.07% |
| CYP2D6 inhibition | - | 0.7662 | 76.62% |
| CYP1A2 inhibition | + | 0.9560 | 95.60% |
| CYP2C8 inhibition | + | 0.4504 | 45.04% |
| CYP inhibitory promiscuity | + | 0.7081 | 70.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8508 | 85.08% |
| Carcinogenicity (trinary) | Warning | 0.3787 | 37.87% |
| Eye corrosion | - | 0.9689 | 96.89% |
| Eye irritation | + | 0.7587 | 75.87% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9859 | 98.59% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6709 | 67.09% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8576 | 85.76% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6627 | 66.27% |
| Acute Oral Toxicity (c) | III | 0.5867 | 58.67% |
| Estrogen receptor binding | + | 0.7933 | 79.33% |
| Androgen receptor binding | + | 0.7718 | 77.18% |
| Thyroid receptor binding | + | 0.5534 | 55.34% |
| Glucocorticoid receptor binding | + | 0.7267 | 72.67% |
| Aromatase binding | + | 0.8140 | 81.40% |
| PPAR gamma | + | 0.7499 | 74.99% |
| Honey bee toxicity | - | 0.8819 | 88.19% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8288 | 82.88% |
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 | 96.24% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.72% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.64% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.93% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.63% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.00% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.58% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 81.79% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.19% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
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 | 85811981 |
| LOTUS | LTS0081727 |
| wikiData | Q77369701 |