4,8-Dihydroxy-3-(hydroxymethyl)-4-methyl-2,3-dihydronaphthalen-1-one
| Internal ID | 8f896098-d608-41ac-a629-7ed01944ad63 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 4,8-dihydroxy-3-(hydroxymethyl)-4-methyl-2,3-dihydronaphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O4/c1-12(16)7(6-13)5-10(15)11-8(12)3-2-4-9(11)14/h2-4,7,13-14,16H,5-6H2,1H3 |
| InChI Key | XZGKIAFWYRPETG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.6527 | 65.27% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7924 | 79.24% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9333 | 93.33% |
| P-glycoprotein inhibitior | - | 0.9779 | 97.79% |
| P-glycoprotein substrate | - | 0.8213 | 82.13% |
| CYP3A4 substrate | - | 0.5135 | 51.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8417 | 84.17% |
| CYP3A4 inhibition | - | 0.7323 | 73.23% |
| CYP2C9 inhibition | - | 0.7032 | 70.32% |
| CYP2C19 inhibition | - | 0.6149 | 61.49% |
| CYP2D6 inhibition | - | 0.8957 | 89.57% |
| CYP1A2 inhibition | + | 0.7604 | 76.04% |
| CYP2C8 inhibition | - | 0.9281 | 92.81% |
| CYP inhibitory promiscuity | - | 0.5806 | 58.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6467 | 64.67% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | + | 0.6086 | 60.86% |
| Skin irritation | - | 0.6367 | 63.67% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8475 | 84.75% |
| Micronuclear | - | 0.6982 | 69.82% |
| Hepatotoxicity | + | 0.5959 | 59.59% |
| skin sensitisation | - | 0.7628 | 76.28% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.8054 | 80.54% |
| Acute Oral Toxicity (c) | III | 0.6923 | 69.23% |
| Estrogen receptor binding | - | 0.8889 | 88.89% |
| Androgen receptor binding | - | 0.6564 | 65.64% |
| Thyroid receptor binding | - | 0.6606 | 66.06% |
| Glucocorticoid receptor binding | - | 0.7110 | 71.10% |
| Aromatase binding | - | 0.8446 | 84.46% |
| PPAR gamma | + | 0.5718 | 57.18% |
| Honey bee toxicity | - | 0.9649 | 96.49% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9094 | 90.94% |
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 | 97.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.03% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.56% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.82% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.11% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.02% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.53% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.48% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.64% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.59% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73020727 |
| LOTUS | LTS0114509 |
| wikiData | Q104201480 |