3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one
| Internal ID | b51f61c8-baf9-4aa2-b0ea-5749506fa9e7 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 3,4-dihydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O3/c1-6-2-3-7-8(4-6)9(12)5-10(13)11(7)14/h2-4,10-11,13-14H,5H2,1H3 |
| InChI Key | MZYNCNMKIDIQCA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O3 |
| Molecular Weight | 192.21 g/mol |
| Exact Mass | 192.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.5601 | 56.01% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8118 | 81.18% |
| OATP2B1 inhibitior | - | 0.8654 | 86.54% |
| OATP1B1 inhibitior | + | 0.9521 | 95.21% |
| OATP1B3 inhibitior | + | 0.9750 | 97.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8698 | 86.98% |
| P-glycoprotein inhibitior | - | 0.9665 | 96.65% |
| P-glycoprotein substrate | - | 0.8812 | 88.12% |
| CYP3A4 substrate | - | 0.5702 | 57.02% |
| CYP2C9 substrate | - | 0.7760 | 77.60% |
| CYP2D6 substrate | - | 0.7802 | 78.02% |
| CYP3A4 inhibition | - | 0.9349 | 93.49% |
| CYP2C9 inhibition | - | 0.8934 | 89.34% |
| CYP2C19 inhibition | - | 0.8237 | 82.37% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | + | 0.7534 | 75.34% |
| CYP2C8 inhibition | - | 0.9443 | 94.43% |
| CYP inhibitory promiscuity | - | 0.9297 | 92.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4959 | 49.59% |
| Eye corrosion | - | 0.9644 | 96.44% |
| Eye irritation | - | 0.6176 | 61.76% |
| Skin irritation | + | 0.6722 | 67.22% |
| Skin corrosion | - | 0.8312 | 83.12% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6868 | 68.68% |
| Micronuclear | + | 0.5659 | 56.59% |
| Hepatotoxicity | + | 0.7827 | 78.27% |
| skin sensitisation | + | 0.5876 | 58.76% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.5621 | 56.21% |
| Estrogen receptor binding | - | 0.8894 | 88.94% |
| Androgen receptor binding | - | 0.6708 | 67.08% |
| Thyroid receptor binding | - | 0.6998 | 69.98% |
| Glucocorticoid receptor binding | - | 0.8176 | 81.76% |
| Aromatase binding | - | 0.9181 | 91.81% |
| PPAR gamma | + | 0.5567 | 55.67% |
| Honey bee toxicity | - | 0.9579 | 95.79% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7840 | 78.40% |
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 | 97.42% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.43% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.63% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.29% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.91% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.03% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.60% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.11% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.23% | 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 | 73083133 |
| LOTUS | LTS0010130 |
| wikiData | Q104172213 |