8-Methoxy-3-methylnaphthalen-1-ol
| Internal ID | a4e640db-1abb-4257-9c9b-3cd3a2c641f4 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 8-methoxy-3-methylnaphthalen-1-ol |
| SMILES (Canonical) | CC1=CC2=C(C(=CC=C2)OC)C(=C1)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=CC=C2)OC)C(=C1)O |
| InChI | InChI=1S/C12H12O2/c1-8-6-9-4-3-5-11(14-2)12(9)10(13)7-8/h3-7,13H,1-2H3 |
| InChI Key | IJJNDUUHBYEDNU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H12O2 |
| Molecular Weight | 188.22 g/mol |
| Exact Mass | 188.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 22273-56-9 |
| CHEMBL2071228 |
| DTXSID00463318 |
| 1-hydroxy-8-methoxy-3-methylnaphthalene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8826 | 88.26% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6534 | 65.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9477 | 94.77% |
| OATP1B3 inhibitior | + | 0.9807 | 98.07% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8086 | 80.86% |
| P-glycoprotein inhibitior | - | 0.9634 | 96.34% |
| P-glycoprotein substrate | - | 0.9539 | 95.39% |
| CYP3A4 substrate | - | 0.5874 | 58.74% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | + | 0.4558 | 45.58% |
| CYP3A4 inhibition | - | 0.8145 | 81.45% |
| CYP2C9 inhibition | - | 0.9028 | 90.28% |
| CYP2C19 inhibition | + | 0.5496 | 54.96% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | + | 0.9765 | 97.65% |
| CYP2C8 inhibition | + | 0.4810 | 48.10% |
| CYP inhibitory promiscuity | - | 0.6475 | 64.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6986 | 69.86% |
| Carcinogenicity (trinary) | Non-required | 0.4971 | 49.71% |
| Eye corrosion | - | 0.9698 | 96.98% |
| Eye irritation | + | 0.9778 | 97.78% |
| Skin irritation | - | 0.6486 | 64.86% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4650 | 46.50% |
| Micronuclear | + | 0.5318 | 53.18% |
| Hepatotoxicity | + | 0.6906 | 69.06% |
| skin sensitisation | - | 0.5564 | 55.64% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5537 | 55.37% |
| Acute Oral Toxicity (c) | III | 0.6917 | 69.17% |
| Estrogen receptor binding | + | 0.5428 | 54.28% |
| Androgen receptor binding | - | 0.5432 | 54.32% |
| Thyroid receptor binding | - | 0.6069 | 60.69% |
| Glucocorticoid receptor binding | - | 0.7416 | 74.16% |
| Aromatase binding | - | 0.5252 | 52.52% |
| PPAR gamma | - | 0.5182 | 51.82% |
| Honey bee toxicity | - | 0.9597 | 95.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8268 | 82.68% |
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 | 92.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.32% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.39% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.54% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.57% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.46% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.05% | 99.17% |
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 | 11355930 |
| LOTUS | LTS0230210 |
| wikiData | Q82288175 |