7-Hydroxy-4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[2,3-e][1]benzofuran-6,11-dione
| Internal ID | 080574ac-b32b-4e23-8a2b-4dfa865a1efe |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 7-hydroxy-4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[2,3-e][1]benzofuran-6,11-dione |
| SMILES (Canonical) | CC(C)(C1CC2=C(O1)C(=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)CO)O |
| SMILES (Isomeric) | CC(C)(C1CC2=C(O1)C(=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)CO)O |
| InChI | InChI=1S/C20H18O6/c1-20(2,25)14-7-12-15-11(6-9(8-21)19(12)26-14)18(24)16-10(17(15)23)4-3-5-13(16)22/h3-6,14,21-22,25H,7-8H2,1-2H3 |
| InChI Key | XTQYMYODVMISSX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-Hydroxy-4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[2,3-e][1]benzofuran-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/43b13420-82e1-11ee-8ee5-056a02e9bfbb.jpg "2D Structure of 7-Hydroxy-4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,2-dihydronaphtho[2,3-e][1]benzofuran-6,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.7692 | 76.92% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8423 | 84.23% |
| OATP2B1 inhibitior | + | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8883 | 88.83% |
| OATP1B3 inhibitior | + | 0.9162 | 91.62% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8114 | 81.14% |
| BSEP inhibitior | + | 0.6381 | 63.81% |
| P-glycoprotein inhibitior | - | 0.5924 | 59.24% |
| P-glycoprotein substrate | - | 0.7276 | 72.76% |
| CYP3A4 substrate | + | 0.6148 | 61.48% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7986 | 79.86% |
| 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 | - | 0.7542 | 75.42% |
| CYP inhibitory promiscuity | - | 0.7096 | 70.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6178 | 61.78% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.5429 | 54.29% |
| Skin irritation | - | 0.8166 | 81.66% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6680 | 66.80% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7892 | 78.92% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6173 | 61.73% |
| Acute Oral Toxicity (c) | III | 0.5670 | 56.70% |
| Estrogen receptor binding | + | 0.7456 | 74.56% |
| Androgen receptor binding | + | 0.5900 | 59.00% |
| Thyroid receptor binding | + | 0.5367 | 53.67% |
| Glucocorticoid receptor binding | + | 0.8315 | 83.15% |
| Aromatase binding | + | 0.6001 | 60.01% |
| PPAR gamma | + | 0.9071 | 90.71% |
| Honey bee toxicity | - | 0.9068 | 90.68% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 99.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.62% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.70% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.64% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.77% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.43% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.82% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.60% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.49% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.32% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.16% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.84% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.28% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.99% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.62% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.67% | 100.00% |
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 | 101741040 |
| LOTUS | LTS0084189 |
| wikiData | Q105341788 |