4,8-dihydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-1-one
| Internal ID | a08983bb-53d4-4b7c-b6dd-d3d9ef19fb2e |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 4,8-dihydroxy-3-methoxy-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | COC1CC(=O)C2=C(C1O)C=CC=C2O |
| SMILES (Isomeric) | COC1CC(=O)C2=C(C1O)C=CC=C2O |
| InChI | InChI=1S/C11H12O4/c1-15-9-5-8(13)10-6(11(9)14)3-2-4-7(10)12/h2-4,9,11-12,14H,5H2,1H3 |
| InChI Key | KRZJRNZICWNMOA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.6316 | 63.16% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7747 | 77.47% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9362 | 93.62% |
| OATP1B3 inhibitior | + | 0.9721 | 97.21% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9552 | 95.52% |
| P-glycoprotein inhibitior | - | 0.9661 | 96.61% |
| P-glycoprotein substrate | - | 0.8544 | 85.44% |
| CYP3A4 substrate | + | 0.5509 | 55.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7768 | 77.68% |
| CYP3A4 inhibition | - | 0.7998 | 79.98% |
| CYP2C9 inhibition | - | 0.5327 | 53.27% |
| CYP2C19 inhibition | + | 0.6764 | 67.64% |
| CYP2D6 inhibition | - | 0.7516 | 75.16% |
| CYP1A2 inhibition | + | 0.9466 | 94.66% |
| CYP2C8 inhibition | - | 0.7850 | 78.50% |
| CYP inhibitory promiscuity | - | 0.6778 | 67.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8920 | 89.20% |
| Carcinogenicity (trinary) | Non-required | 0.5137 | 51.37% |
| Eye corrosion | - | 0.9659 | 96.59% |
| Eye irritation | - | 0.6415 | 64.15% |
| Skin irritation | + | 0.5793 | 57.93% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7737 | 77.37% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | + | 0.6972 | 69.72% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7034 | 70.34% |
| Acute Oral Toxicity (c) | III | 0.6357 | 63.57% |
| Estrogen receptor binding | - | 0.6465 | 64.65% |
| Androgen receptor binding | - | 0.5308 | 53.08% |
| Thyroid receptor binding | - | 0.7299 | 72.99% |
| Glucocorticoid receptor binding | - | 0.7619 | 76.19% |
| Aromatase binding | - | 0.8928 | 89.28% |
| PPAR gamma | + | 0.5773 | 57.73% |
| Honey bee toxicity | - | 0.8035 | 80.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9151 | 91.51% |
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 | 98.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.59% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.60% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.27% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.81% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.16% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.08% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.42% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.11% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78075348 |
| LOTUS | LTS0270117 |
| wikiData | Q104170563 |