1-(3,8-Dihydroxy-1-methylnaphthalen-2-yl)ethanone
| Internal ID | 847da6bd-5d3a-4197-8158-0e595f63658e |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 1-(3,8-dihydroxy-1-methylnaphthalen-2-yl)ethanone |
| SMILES (Canonical) | CC1=C2C(=CC(=C1C(=O)C)O)C=CC=C2O |
| SMILES (Isomeric) | CC1=C2C(=CC(=C1C(=O)C)O)C=CC=C2O |
| InChI | InChI=1S/C13H12O3/c1-7-12(8(2)14)11(16)6-9-4-3-5-10(15)13(7)9/h3-6,15-16H,1-2H3 |
| InChI Key | DAFKLOWAJHMITK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H12O3 |
| Molecular Weight | 216.23 g/mol |
| Exact Mass | 216.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7216 | 72.16% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8907 | 89.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9385 | 93.85% |
| OATP1B3 inhibitior | + | 0.9661 | 96.61% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8668 | 86.68% |
| P-glycoprotein inhibitior | - | 0.9413 | 94.13% |
| P-glycoprotein substrate | - | 0.9388 | 93.88% |
| CYP3A4 substrate | - | 0.5995 | 59.95% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | - | 0.8237 | 82.37% |
| CYP2C9 inhibition | + | 0.7057 | 70.57% |
| CYP2C19 inhibition | + | 0.6915 | 69.15% |
| CYP2D6 inhibition | - | 0.8670 | 86.70% |
| CYP1A2 inhibition | + | 0.9704 | 97.04% |
| CYP2C8 inhibition | - | 0.7655 | 76.55% |
| CYP inhibitory promiscuity | + | 0.5488 | 54.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7835 | 78.35% |
| Carcinogenicity (trinary) | Non-required | 0.5367 | 53.67% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | + | 0.9256 | 92.56% |
| Skin irritation | + | 0.7038 | 70.38% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7388 | 73.88% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.5939 | 59.39% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4885 | 48.85% |
| Acute Oral Toxicity (c) | III | 0.8179 | 81.79% |
| Estrogen receptor binding | + | 0.7170 | 71.70% |
| Androgen receptor binding | - | 0.5127 | 51.27% |
| Thyroid receptor binding | - | 0.6377 | 63.77% |
| Glucocorticoid receptor binding | + | 0.8341 | 83.41% |
| Aromatase binding | - | 0.6436 | 64.36% |
| PPAR gamma | - | 0.6076 | 60.76% |
| Honey bee toxicity | - | 0.9811 | 98.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 | 91.54% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.24% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.22% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.22% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.12% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.89% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.99% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.70% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.62% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.92% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.50% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163108097 |
| LOTUS | LTS0059497 |
| wikiData | Q104973509 |