(3R,4R)-3,4,5-trihydroxy-3,4-dihydronaphthalen-1(2H)-one
| Internal ID | 1896e754-7c24-4af3-b8cd-2b6f1fec2149 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (3R,4R)-3,4,5-trihydroxy-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,8,10-11,13-14H,4H2/t8-,10+/m1/s1 |
| InChI Key | QOVAQJFUUCNXQE-SCZZXKLOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| SMR003082524 |
| (3R,4R)-3,4,5-trihydroxy-3,4-dihydronaphthalen-1(2H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | - | 0.7376 | 73.76% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5423 | 54.23% |
| OATP2B1 inhibitior | - | 0.8645 | 86.45% |
| OATP1B1 inhibitior | + | 0.9510 | 95.10% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9552 | 95.52% |
| P-glycoprotein inhibitior | - | 0.9789 | 97.89% |
| P-glycoprotein substrate | - | 0.8236 | 82.36% |
| CYP3A4 substrate | - | 0.6142 | 61.42% |
| CYP2C9 substrate | - | 0.5984 | 59.84% |
| CYP2D6 substrate | - | 0.7571 | 75.71% |
| CYP3A4 inhibition | - | 0.7234 | 72.34% |
| CYP2C9 inhibition | - | 0.9447 | 94.47% |
| CYP2C19 inhibition | - | 0.9406 | 94.06% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | + | 0.5363 | 53.63% |
| CYP2C8 inhibition | - | 0.9478 | 94.78% |
| CYP inhibitory promiscuity | - | 0.9007 | 90.07% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5167 | 51.67% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | + | 0.6445 | 64.45% |
| Skin irritation | + | 0.6940 | 69.40% |
| Skin corrosion | - | 0.8932 | 89.32% |
| Ames mutagenesis | + | 0.6646 | 66.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7626 | 76.26% |
| Micronuclear | + | 0.7518 | 75.18% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | + | 0.7257 | 72.57% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6409 | 64.09% |
| Acute Oral Toxicity (c) | III | 0.5521 | 55.21% |
| Estrogen receptor binding | - | 0.7499 | 74.99% |
| Androgen receptor binding | - | 0.7115 | 71.15% |
| Thyroid receptor binding | - | 0.5959 | 59.59% |
| Glucocorticoid receptor binding | - | 0.7008 | 70.08% |
| Aromatase binding | - | 0.8973 | 89.73% |
| PPAR gamma | + | 0.6194 | 61.94% |
| Honey bee toxicity | - | 0.9127 | 91.27% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8515 | 85.15% |
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 | 97.85% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.75% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.83% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.01% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.93% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.66% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.03% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.64% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.41% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.89% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.72% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.51% | 82.69% |
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 | 21637658 |
| LOTUS | LTS0032268 |
| wikiData | Q105225137 |