1,4-Dihydro-6-methyl-2-(1-methylethyl)-5-(4-methylpent-4-enyl)naphthalene-1,4-dione
| Internal ID | 7e9a8909-adac-44e1-876d-4ca78d54a92b |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 6-methyl-5-(4-methylpent-4-enyl)-2-propan-2-ylnaphthalene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O2/c1-12(2)7-6-8-15-14(5)9-10-16-19(15)18(21)11-17(13(3)4)20(16)22/h9-11,13H,1,6-8H2,2-5H3 |
| InChI Key | QZHCFWZNJMMIQX-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H24O2 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9035 | 90.35% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6731 | 67.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.8804 | 88.04% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5838 | 58.38% |
| P-glycoprotein inhibitior | - | 0.6902 | 69.02% |
| P-glycoprotein substrate | - | 0.6254 | 62.54% |
| CYP3A4 substrate | + | 0.5489 | 54.89% |
| CYP2C9 substrate | - | 0.7627 | 76.27% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.8717 | 87.17% |
| CYP2C9 inhibition | + | 0.8237 | 82.37% |
| CYP2C19 inhibition | + | 0.8286 | 82.86% |
| CYP2D6 inhibition | - | 0.8056 | 80.56% |
| CYP1A2 inhibition | + | 0.8967 | 89.67% |
| CYP2C8 inhibition | - | 0.8428 | 84.28% |
| CYP inhibitory promiscuity | + | 0.7700 | 77.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9010 | 90.10% |
| Carcinogenicity (trinary) | Non-required | 0.5962 | 59.62% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.7664 | 76.64% |
| Skin irritation | - | 0.6108 | 61.08% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8075 | 80.75% |
| Micronuclear | - | 0.9241 | 92.41% |
| Hepatotoxicity | + | 0.6357 | 63.57% |
| skin sensitisation | + | 0.7855 | 78.55% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5562 | 55.62% |
| Acute Oral Toxicity (c) | III | 0.5815 | 58.15% |
| Estrogen receptor binding | - | 0.5644 | 56.44% |
| Androgen receptor binding | + | 0.5698 | 56.98% |
| Thyroid receptor binding | + | 0.6000 | 60.00% |
| Glucocorticoid receptor binding | + | 0.7490 | 74.90% |
| Aromatase binding | - | 0.5165 | 51.65% |
| PPAR gamma | + | 0.8004 | 80.04% |
| Honey bee toxicity | - | 0.8746 | 87.46% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.49% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 98.49% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.13% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.73% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.46% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.29% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.27% | 89.00% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 87.27% | 97.78% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.70% | 93.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.93% | 96.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.17% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15953776 |
| LOTUS | LTS0221912 |
| wikiData | Q105232039 |