4,6-Dihydroxy-3,4-dihydronaphthalen-1(2h)-one
| Internal ID | 37612a8b-b44c-49d7-af56-a9dd929037ee |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 4,6-dihydroxy-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O3/c11-6-1-2-7-8(5-6)10(13)4-3-9(7)12/h1-2,5,10-11,13H,3-4H2 |
| InChI Key | DWMRWSWCNQMDNP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H10O3 |
| Molecular Weight | 178.18 g/mol |
| Exact Mass | 178.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.40 |
| 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 | + | 0.5543 | 55.43% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8824 | 88.24% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9654 | 96.54% |
| P-glycoprotein inhibitior | - | 0.9879 | 98.79% |
| P-glycoprotein substrate | - | 0.8679 | 86.79% |
| CYP3A4 substrate | - | 0.5480 | 54.80% |
| CYP2C9 substrate | - | 0.5982 | 59.82% |
| CYP2D6 substrate | - | 0.7390 | 73.90% |
| CYP3A4 inhibition | - | 0.8628 | 86.28% |
| CYP2C9 inhibition | - | 0.7567 | 75.67% |
| CYP2C19 inhibition | - | 0.5141 | 51.41% |
| CYP2D6 inhibition | - | 0.8844 | 88.44% |
| CYP1A2 inhibition | + | 0.8733 | 87.33% |
| CYP2C8 inhibition | - | 0.7923 | 79.23% |
| CYP inhibitory promiscuity | - | 0.8459 | 84.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8022 | 80.22% |
| Carcinogenicity (trinary) | Warning | 0.4771 | 47.71% |
| Eye corrosion | - | 0.9453 | 94.53% |
| Eye irritation | + | 0.9017 | 90.17% |
| Skin irritation | + | 0.6392 | 63.92% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8790 | 87.90% |
| Micronuclear | - | 0.6941 | 69.41% |
| Hepatotoxicity | + | 0.7426 | 74.26% |
| skin sensitisation | + | 0.6982 | 69.82% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6698 | 66.98% |
| Acute Oral Toxicity (c) | III | 0.7929 | 79.29% |
| Estrogen receptor binding | - | 0.7492 | 74.92% |
| Androgen receptor binding | - | 0.7262 | 72.62% |
| Thyroid receptor binding | - | 0.5550 | 55.50% |
| Glucocorticoid receptor binding | - | 0.5691 | 56.91% |
| Aromatase binding | - | 0.7875 | 78.75% |
| PPAR gamma | - | 0.5203 | 52.03% |
| Honey bee toxicity | - | 0.9268 | 92.68% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6791 | 67.91% |
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 | 97.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.84% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.32% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.30% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.70% | 91.49% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.57% | 98.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.80% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.13% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.58% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.75% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.59% | 90.93% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.33% | 95.62% |
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 | 129819916 |
| LOTUS | LTS0118129 |
| wikiData | Q103818758 |