2-(2-Hydroxypropan-2-yl)-4-methyl-1,2-dihydronaphtho[3,2-e][1]benzofuran-6,11-dione
| Internal ID | 0f18d1f8-979a-4b3f-8c44-63c1eb279dd6 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-(2-hydroxypropan-2-yl)-4-methyl-1,2-dihydronaphtho[3,2-e][1]benzofuran-6,11-dione |
| SMILES (Canonical) | CC1=CC2=C(C3=C1OC(C3)C(C)(C)O)C(=O)C4=CC=CC=C4C2=O |
| SMILES (Isomeric) | CC1=CC2=C(C3=C1OC(C3)C(C)(C)O)C(=O)C4=CC=CC=C4C2=O |
| InChI | InChI=1S/C20H18O4/c1-10-8-13-16(14-9-15(20(2,3)23)24-19(10)14)18(22)12-7-5-4-6-11(12)17(13)21/h4-8,15,23H,9H2,1-3H3 |
| InChI Key | FUYVCITUFJCEBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O4 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-(2-Hydroxypropan-2-yl)-4-methyl-1,2-dihydronaphtho[3,2-e][1]benzofuran-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-hydroxypropan-2-yl-4-methyl-12-dihydronaphtho32-e1benzofuran-611-dione.jpg "2D Structure of 2-(2-Hydroxypropan-2-yl)-4-methyl-1,2-dihydronaphtho[3,2-e][1]benzofuran-6,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.5360 | 53.60% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7884 | 78.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.9060 | 90.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8030 | 80.30% |
| P-glycoprotein inhibitior | - | 0.5915 | 59.15% |
| P-glycoprotein substrate | - | 0.8447 | 84.47% |
| CYP3A4 substrate | + | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7286 | 72.86% |
| CYP3A4 inhibition | - | 0.8218 | 82.18% |
| CYP2C9 inhibition | - | 0.6446 | 64.46% |
| CYP2C19 inhibition | - | 0.7636 | 76.36% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | + | 0.6514 | 65.14% |
| CYP2C8 inhibition | - | 0.7857 | 78.57% |
| CYP inhibitory promiscuity | - | 0.8252 | 82.52% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5189 | 51.89% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.5702 | 57.02% |
| Skin irritation | - | 0.7432 | 74.32% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4420 | 44.20% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.7770 | 77.70% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4683 | 46.83% |
| Acute Oral Toxicity (c) | III | 0.6673 | 66.73% |
| Estrogen receptor binding | + | 0.8638 | 86.38% |
| Androgen receptor binding | + | 0.6831 | 68.31% |
| Thyroid receptor binding | + | 0.6164 | 61.64% |
| Glucocorticoid receptor binding | + | 0.7309 | 73.09% |
| Aromatase binding | - | 0.4881 | 48.81% |
| PPAR gamma | + | 0.8918 | 89.18% |
| Honey bee toxicity | - | 0.8938 | 89.38% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9774 | 97.74% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.01% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.65% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.22% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.82% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.63% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.42% | 86.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.15% | 85.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.45% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.38% | 99.23% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 84.52% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.44% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.98% | 93.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.71% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.53% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101741043 |
| LOTUS | LTS0109028 |
| wikiData | Q105002193 |