4-(Hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[3,2-e][1]benzofuran-6,11-dione
| Internal ID | 0486bc1b-981f-4c3d-a89d-34f31474e7de |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[3,2-e][1]benzofuran-6,11-dione |
| SMILES (Canonical) | CC(C)(C1CC2=C(O1)C(=CC3=C2C(=O)C4=CC=CC=C4C3=O)CO)O |
| SMILES (Isomeric) | CC(C)(C1CC2=C(O1)C(=CC3=C2C(=O)C4=CC=CC=C4C3=O)CO)O |
| InChI | InChI=1S/C20H18O5/c1-20(2,24)15-8-14-16-13(7-10(9-21)19(14)25-15)17(22)11-5-3-4-6-12(11)18(16)23/h3-7,15,21,24H,8-9H2,1-2H3 |
| InChI Key | FSMCCTPYIROVRO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O5 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-(Hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[3,2-e][1]benzofuran-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxymethyl-2-2-hydroxypropan-2-yl-12-dihydronaphtho32-e1benzofuran-611-dione.jpg "2D Structure of 4-(Hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[3,2-e][1]benzofuran-6,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.6492 | 64.92% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8423 | 84.23% |
| OATP2B1 inhibitior | - | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.9162 | 91.62% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8114 | 81.14% |
| BSEP inhibitior | + | 0.7290 | 72.90% |
| P-glycoprotein inhibitior | - | 0.5756 | 57.56% |
| P-glycoprotein substrate | - | 0.7938 | 79.38% |
| CYP3A4 substrate | + | 0.5814 | 58.14% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7547 | 75.47% |
| CYP3A4 inhibition | - | 0.9370 | 93.70% |
| CYP2C9 inhibition | - | 0.5665 | 56.65% |
| CYP2C19 inhibition | - | 0.6833 | 68.33% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | + | 0.5056 | 50.56% |
| CYP2C8 inhibition | - | 0.8349 | 83.49% |
| CYP inhibitory promiscuity | - | 0.7096 | 70.96% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6178 | 61.78% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.6196 | 61.96% |
| Skin irritation | - | 0.8166 | 81.66% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5244 | 52.44% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7892 | 78.92% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6380 | 63.80% |
| Acute Oral Toxicity (c) | III | 0.5670 | 56.70% |
| Estrogen receptor binding | + | 0.7900 | 79.00% |
| Androgen receptor binding | + | 0.6905 | 69.05% |
| Thyroid receptor binding | + | 0.5728 | 57.28% |
| Glucocorticoid receptor binding | + | 0.8469 | 84.69% |
| Aromatase binding | + | 0.5972 | 59.72% |
| PPAR gamma | + | 0.8806 | 88.06% |
| Honey bee toxicity | - | 0.8593 | 85.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9688 | 96.88% |
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 | 99.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.88% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.93% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.52% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.21% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.53% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.27% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.97% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.65% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.88% | 92.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.52% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.96% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.46% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.42% | 95.93% |
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 | 101741042 |
| LOTUS | LTS0182413 |
| wikiData | Q105000774 |