1,8-Dimethoxynaphthalen-2-ol
| Internal ID | ab5e7482-2d19-4a58-afaf-baf716853d89 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 1,8-dimethoxynaphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O3/c1-14-10-5-3-4-8-6-7-9(13)12(15-2)11(8)10/h3-7,13H,1-2H3 |
| InChI Key | LBRYEFANWPVRTK-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H12O3 |
| Molecular Weight | 204.22 g/mol |
| Exact Mass | 204.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.6427 | 64.27% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7743 | 77.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9600 | 96.00% |
| OATP1B3 inhibitior | + | 0.9841 | 98.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7638 | 76.38% |
| P-glycoprotein inhibitior | - | 0.9450 | 94.50% |
| P-glycoprotein substrate | - | 0.9722 | 97.22% |
| CYP3A4 substrate | - | 0.6129 | 61.29% |
| CYP2C9 substrate | - | 0.7933 | 79.33% |
| CYP2D6 substrate | + | 0.4916 | 49.16% |
| CYP3A4 inhibition | - | 0.8398 | 83.98% |
| CYP2C9 inhibition | - | 0.8306 | 83.06% |
| CYP2C19 inhibition | + | 0.6504 | 65.04% |
| CYP2D6 inhibition | - | 0.8813 | 88.13% |
| CYP1A2 inhibition | + | 0.9549 | 95.49% |
| CYP2C8 inhibition | - | 0.5851 | 58.51% |
| CYP inhibitory promiscuity | + | 0.5101 | 51.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Warning | 0.4641 | 46.41% |
| Eye corrosion | - | 0.9563 | 95.63% |
| Eye irritation | + | 0.9863 | 98.63% |
| Skin irritation | + | 0.5724 | 57.24% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6283 | 62.83% |
| Micronuclear | + | 0.6118 | 61.18% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7072 | 70.72% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5606 | 56.06% |
| Acute Oral Toxicity (c) | III | 0.6245 | 62.45% |
| Estrogen receptor binding | + | 0.7776 | 77.76% |
| Androgen receptor binding | - | 0.5244 | 52.44% |
| Thyroid receptor binding | + | 0.5616 | 56.16% |
| Glucocorticoid receptor binding | - | 0.5436 | 54.36% |
| Aromatase binding | - | 0.5515 | 55.15% |
| PPAR gamma | - | 0.5102 | 51.02% |
| Honey bee toxicity | - | 0.9527 | 95.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9356 | 93.56% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.80% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.84% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.12% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.02% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.28% | 90.20% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.95% | 99.15% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 86.08% | 94.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.88% | 93.31% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.33% | 80.78% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.92% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129834475 |
| LOTUS | LTS0116728 |
| wikiData | Q77311071 |