6,7-Dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one
| Internal ID | b5a259bc-8b88-4cf1-b605-eebc94d292f3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 6,7-dihydroxy-1,8a-dimethyl-1,6,7,8-tetrahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-5,7,10-11,14-15H,6H2,1-2H3 |
| InChI Key | JWUYTXSKGNYNRH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5958 | 59.58% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7492 | 74.92% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9175 | 91.75% |
| OATP1B3 inhibitior | + | 0.9797 | 97.97% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9586 | 95.86% |
| P-glycoprotein inhibitior | - | 0.9768 | 97.68% |
| P-glycoprotein substrate | - | 0.8726 | 87.26% |
| CYP3A4 substrate | + | 0.5241 | 52.41% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7454 | 74.54% |
| CYP2C9 inhibition | - | 0.8388 | 83.88% |
| CYP2C19 inhibition | - | 0.8211 | 82.11% |
| CYP2D6 inhibition | - | 0.8287 | 82.87% |
| CYP1A2 inhibition | - | 0.8306 | 83.06% |
| CYP2C8 inhibition | - | 0.9671 | 96.71% |
| CYP inhibitory promiscuity | - | 0.8509 | 85.09% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4911 | 49.11% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8475 | 84.75% |
| Skin irritation | - | 0.5334 | 53.34% |
| Skin corrosion | - | 0.8946 | 89.46% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6567 | 65.67% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6636 | 66.36% |
| skin sensitisation | + | 0.5579 | 55.79% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5871 | 58.71% |
| Acute Oral Toxicity (c) | III | 0.4596 | 45.96% |
| Estrogen receptor binding | - | 0.9476 | 94.76% |
| Androgen receptor binding | - | 0.6226 | 62.26% |
| Thyroid receptor binding | - | 0.6578 | 65.78% |
| Glucocorticoid receptor binding | - | 0.8563 | 85.63% |
| Aromatase binding | - | 0.8664 | 86.64% |
| PPAR gamma | - | 0.8792 | 87.92% |
| Honey bee toxicity | - | 0.9196 | 91.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9577 | 95.77% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.35% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.05% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.54% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.84% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.79% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.12% | 90.17% |
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 | 163065850 |
| LOTUS | LTS0216938 |
| wikiData | Q104169949 |