2-(1-Hydroxy-8-methoxynaphthalen-2-yl)-8-methoxynaphthalen-1-ol
| Internal ID | 2fd34cdd-fbdf-4821-884f-bbefcbdcc742 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 2-(1-hydroxy-8-methoxynaphthalen-2-yl)-8-methoxynaphthalen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H18O4/c1-25-17-7-3-5-13-9-11-15(21(23)19(13)17)16-12-10-14-6-4-8-18(26-2)20(14)22(16)24/h3-12,23-24H,1-2H3 |
| InChI Key | VCBDQZVZKRLTPA-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C22H18O4 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL5219964 |
| 2-(1-hydroxy-8-methoxynaphthalen-2-yl)-8-methoxynaphthalen-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.6412 | 64.12% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8672 | 86.72% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9665 | 96.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8061 | 80.61% |
| P-glycoprotein inhibitior | + | 0.7909 | 79.09% |
| P-glycoprotein substrate | - | 0.8835 | 88.35% |
| CYP3A4 substrate | - | 0.5643 | 56.43% |
| CYP2C9 substrate | - | 0.7933 | 79.33% |
| CYP2D6 substrate | + | 0.4916 | 49.16% |
| CYP3A4 inhibition | - | 0.7375 | 73.75% |
| CYP2C9 inhibition | + | 0.7746 | 77.46% |
| CYP2C19 inhibition | + | 0.8381 | 83.81% |
| CYP2D6 inhibition | - | 0.8268 | 82.68% |
| CYP1A2 inhibition | + | 0.9365 | 93.65% |
| CYP2C8 inhibition | - | 0.5845 | 58.45% |
| CYP inhibitory promiscuity | + | 0.7929 | 79.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7262 | 72.62% |
| Carcinogenicity (trinary) | Non-required | 0.5023 | 50.23% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | + | 0.9135 | 91.35% |
| Skin irritation | - | 0.6538 | 65.38% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | + | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3669 | 36.69% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.9243 | 92.43% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5256 | 52.56% |
| Acute Oral Toxicity (c) | III | 0.4881 | 48.81% |
| Estrogen receptor binding | + | 0.9332 | 93.32% |
| Androgen receptor binding | + | 0.7937 | 79.37% |
| Thyroid receptor binding | + | 0.8400 | 84.00% |
| Glucocorticoid receptor binding | + | 0.8648 | 86.48% |
| Aromatase binding | + | 0.7312 | 73.12% |
| PPAR gamma | + | 0.6701 | 67.01% |
| Honey bee toxicity | - | 0.9638 | 96.38% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 | 94.55% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.72% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.19% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.85% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.48% | 90.20% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.28% | 93.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.15% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.14% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.67% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.44% | 96.67% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.00% | 94.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.79% | 89.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.05% | 90.24% |
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 | 16080326 |
| LOTUS | LTS0055091 |
| wikiData | Q75070293 |