(4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
| Internal ID | fe4e4dc0-1f30-419b-a9f2-c03361f8e361 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (4S)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O4/c1-3-7-11(17-2)6-8-9(14)4-5-10(15)12(8)13(7)16/h6,9,14,16H,3-5H2,1-2H3/t9-/m0/s1 |
| InChI Key | NNATXEPYMGAPGR-VIFPVBQESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.7417 | 74.17% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8702 | 87.02% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.8498 | 84.98% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8426 | 84.26% |
| P-glycoprotein inhibitior | - | 0.9260 | 92.60% |
| P-glycoprotein substrate | - | 0.8052 | 80.52% |
| CYP3A4 substrate | + | 0.5389 | 53.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7603 | 76.03% |
| CYP3A4 inhibition | - | 0.7943 | 79.43% |
| CYP2C9 inhibition | - | 0.7264 | 72.64% |
| CYP2C19 inhibition | + | 0.5089 | 50.89% |
| CYP2D6 inhibition | - | 0.8343 | 83.43% |
| CYP1A2 inhibition | + | 0.8503 | 85.03% |
| CYP2C8 inhibition | + | 0.4784 | 47.84% |
| CYP inhibitory promiscuity | + | 0.5353 | 53.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8111 | 81.11% |
| Carcinogenicity (trinary) | Non-required | 0.6267 | 62.67% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8409 | 84.09% |
| Skin irritation | - | 0.6901 | 69.01% |
| Skin corrosion | - | 0.9062 | 90.62% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7378 | 73.78% |
| Micronuclear | - | 0.6341 | 63.41% |
| Hepatotoxicity | + | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8034 | 80.34% |
| Acute Oral Toxicity (c) | III | 0.5943 | 59.43% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5871 | 58.71% |
| Thyroid receptor binding | + | 0.5171 | 51.71% |
| Glucocorticoid receptor binding | + | 0.6928 | 69.28% |
| Aromatase binding | - | 0.8490 | 84.90% |
| PPAR gamma | + | 0.5204 | 52.04% |
| Honey bee toxicity | - | 0.9078 | 90.78% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.8700 | 87.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.37% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.08% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.72% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.51% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.05% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.85% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.85% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.76% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.32% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.28% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15061196 |
| LOTUS | LTS0248071 |
| wikiData | Q105182038 |