Clearanol D
| Internal ID | 5bdd3600-7c60-465e-8d0a-620b0d580ced |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 3-(1,2-dihydroxyethyl)-7-hydroxy-5-methoxy-3,4-dimethyl-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O6/c1-6-8(18-3)4-7(15)10-11(6)13(2,9(16)5-14)19-12(10)17/h4,9,14-16H,5H2,1-3H3 |
| InChI Key | MHEQAGZRKUPKDN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O6 |
| Molecular Weight | 268.26 g/mol |
| Exact Mass | 268.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | - | 0.5869 | 58.69% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6600 | 66.00% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.9198 | 91.98% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9226 | 92.26% |
| P-glycoprotein inhibitior | - | 0.9128 | 91.28% |
| P-glycoprotein substrate | - | 0.8205 | 82.05% |
| CYP3A4 substrate | + | 0.5588 | 55.88% |
| CYP2C9 substrate | - | 0.5850 | 58.50% |
| CYP2D6 substrate | - | 0.8396 | 83.96% |
| CYP3A4 inhibition | - | 0.9012 | 90.12% |
| CYP2C9 inhibition | - | 0.9430 | 94.30% |
| CYP2C19 inhibition | - | 0.9115 | 91.15% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.6114 | 61.14% |
| CYP2C8 inhibition | - | 0.6882 | 68.82% |
| CYP inhibitory promiscuity | - | 0.9184 | 91.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5986 | 59.86% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.5443 | 54.43% |
| Skin irritation | - | 0.7333 | 73.33% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6515 | 65.15% |
| Micronuclear | - | 0.5886 | 58.86% |
| Hepatotoxicity | - | 0.6268 | 62.68% |
| skin sensitisation | - | 0.7737 | 77.37% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6192 | 61.92% |
| Acute Oral Toxicity (c) | III | 0.5536 | 55.36% |
| Estrogen receptor binding | - | 0.5087 | 50.87% |
| Androgen receptor binding | - | 0.5690 | 56.90% |
| Thyroid receptor binding | - | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | + | 0.6289 | 62.89% |
| Aromatase binding | - | 0.6188 | 61.88% |
| PPAR gamma | - | 0.5783 | 57.83% |
| Honey bee toxicity | - | 0.8502 | 85.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7104 | 71.04% |
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 | 98.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.91% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.72% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.68% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.87% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.69% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.58% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.56% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.54% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.50% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.39% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.28% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.91% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.82% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.20% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.43% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.41% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.18% | 97.14% |
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 | 44715345 |
| LOTUS | LTS0112305 |
| wikiData | Q77505808 |