8-Methoxy-3,5-dimethylisoquinolin-6-ol
| Internal ID | 79ad2591-0f06-4419-b0d2-c849c3c5eb50 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives |
| IUPAC Name | 8-methoxy-3,5-dimethylisoquinolin-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H13NO2/c1-7-4-9-8(2)11(14)5-12(15-3)10(9)6-13-7/h4-6,14H,1-3H3 |
| InChI Key | UBELMBVSZFQTKZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H13NO2 |
| Molecular Weight | 203.24 g/mol |
| Exact Mass | 203.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 42.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 8-methoxy-3,5-dimethylisoquinolin-6-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.6496 | 64.96% |
| Blood Brain Barrier | + | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7449 | 74.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9781 | 97.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8345 | 83.45% |
| P-glycoprotein inhibitior | - | 0.9593 | 95.93% |
| P-glycoprotein substrate | - | 0.8727 | 87.27% |
| CYP3A4 substrate | - | 0.5729 | 57.29% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | + | 0.3470 | 34.70% |
| CYP3A4 inhibition | - | 0.7133 | 71.33% |
| CYP2C9 inhibition | - | 0.9426 | 94.26% |
| CYP2C19 inhibition | + | 0.6445 | 64.45% |
| CYP2D6 inhibition | - | 0.6216 | 62.16% |
| CYP1A2 inhibition | + | 0.8014 | 80.14% |
| CYP2C8 inhibition | - | 0.5861 | 58.61% |
| CYP inhibitory promiscuity | - | 0.6265 | 62.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5635 | 56.35% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | + | 0.8574 | 85.74% |
| Skin irritation | - | 0.8304 | 83.04% |
| Skin corrosion | - | 0.9775 | 97.75% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5451 | 54.51% |
| Micronuclear | + | 0.5659 | 56.59% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9097 | 90.97% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7357 | 73.57% |
| Acute Oral Toxicity (c) | III | 0.5801 | 58.01% |
| Estrogen receptor binding | + | 0.5281 | 52.81% |
| Androgen receptor binding | - | 0.6491 | 64.91% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4934 | 49.34% |
| Aromatase binding | + | 0.5827 | 58.27% |
| PPAR gamma | - | 0.6580 | 65.80% |
| Honey bee toxicity | - | 0.8922 | 89.22% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.7156 | 71.56% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.76% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.35% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.15% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.28% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.45% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.41% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.35% | 90.24% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.87% | 93.99% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.64% | 97.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.37% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.37% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.03% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.31% | 93.10% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 83.17% | 95.39% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.84% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.76% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.75% | 89.62% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.15% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.42% | 96.00% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 80.43% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.21% | 94.73% |
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 | 136239296 |
| LOTUS | LTS0232329 |
| wikiData | Q104198017 |