2-hydroxy-6-methoxy-4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
| Internal ID | 0a610c78-0e3c-41a9-9255-d6ae822f4ba1 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 2-hydroxy-6-methoxy-4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O3/c1-7-5-11(14)13(15)10-4-8(2)12(16-3)6-9(7)10/h4,6-7,11,14H,5H2,1-3H3 |
| InChI Key | BUJMPIXGZSXJHY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O3 |
| Molecular Weight | 220.26 g/mol |
| Exact Mass | 220.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8911 | 89.11% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8047 | 80.47% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9552 | 95.52% |
| OATP1B3 inhibitior | + | 0.9619 | 96.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8205 | 82.05% |
| P-glycoprotein inhibitior | - | 0.9525 | 95.25% |
| P-glycoprotein substrate | - | 0.8410 | 84.10% |
| CYP3A4 substrate | + | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.7324 | 73.24% |
| CYP3A4 inhibition | - | 0.7914 | 79.14% |
| CYP2C9 inhibition | - | 0.9243 | 92.43% |
| CYP2C19 inhibition | - | 0.7236 | 72.36% |
| CYP2D6 inhibition | - | 0.8807 | 88.07% |
| CYP1A2 inhibition | + | 0.8654 | 86.54% |
| CYP2C8 inhibition | - | 0.8619 | 86.19% |
| CYP inhibitory promiscuity | - | 0.8677 | 86.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5037 | 50.37% |
| Eye corrosion | - | 0.9489 | 94.89% |
| Eye irritation | - | 0.5896 | 58.96% |
| Skin irritation | - | 0.5456 | 54.56% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6339 | 63.39% |
| Micronuclear | + | 0.5218 | 52.18% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.7221 | 72.21% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5755 | 57.55% |
| Acute Oral Toxicity (c) | III | 0.6140 | 61.40% |
| Estrogen receptor binding | - | 0.7342 | 73.42% |
| Androgen receptor binding | - | 0.6661 | 66.61% |
| Thyroid receptor binding | - | 0.5612 | 56.12% |
| Glucocorticoid receptor binding | - | 0.7674 | 76.74% |
| Aromatase binding | - | 0.8156 | 81.56% |
| PPAR gamma | - | 0.6870 | 68.70% |
| Honey bee toxicity | - | 0.7886 | 78.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8788 | 87.88% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.82% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.84% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.84% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.16% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.58% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.35% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.42% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.97% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.24% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.38% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.85% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.69% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.05% | 97.09% |
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 | 10176826 |
| LOTUS | LTS0115911 |
| wikiData | Q104946139 |