7-Acetyl-3,6-dihydroxy-8-methyl-tetralone
| Internal ID | 931b5944-ea53-4a3e-9757-9e69b50c1bd3 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 7-acetyl-3,6-dihydroxy-8-methyl-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | CC1=C2C(=CC(=C1C(=O)C)O)CC(CC2=O)O |
| SMILES (Isomeric) | CC1=C2C(=CC(=C1C(=O)C)O)CC(CC2=O)O |
| InChI | InChI=1S/C13H14O4/c1-6-12(7(2)14)10(16)4-8-3-9(15)5-11(17)13(6)8/h4,9,15-16H,3,5H2,1-2H3 |
| InChI Key | ODXUROYZJHIZHE-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C13H14O4 |
| Molecular Weight | 234.25 g/mol |
| Exact Mass | 234.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 7-acetyl-3,6-dihydroxy-8-methyl-tetralone |
| 7-acetyl-3,6-dihydroxy-8-methyl-3,4-dihydronaphthalen-1(2H)-one |
| Compound NP-003571 |
| SCHEMBL17866935 |
| CHEBI:65981 |
| 7-acetyl-3,6-dihydroxy-8-methyl-3,4-dihydro-2H-naphthalen-1-one |
| AKOS040739873 |
| NCGC00380695-01 |
| Q27134481 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.8414 | 84.14% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8552 | 85.52% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9103 | 91.03% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9183 | 91.83% |
| P-glycoprotein inhibitior | - | 0.9719 | 97.19% |
| P-glycoprotein substrate | - | 0.8486 | 84.86% |
| CYP3A4 substrate | - | 0.5179 | 51.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7891 | 78.91% |
| CYP3A4 inhibition | - | 0.7407 | 74.07% |
| CYP2C9 inhibition | - | 0.5956 | 59.56% |
| CYP2C19 inhibition | - | 0.7969 | 79.69% |
| CYP2D6 inhibition | - | 0.8130 | 81.30% |
| CYP1A2 inhibition | + | 0.6921 | 69.21% |
| CYP2C8 inhibition | - | 0.9136 | 91.36% |
| CYP inhibitory promiscuity | - | 0.8267 | 82.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8224 | 82.24% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | + | 0.7735 | 77.35% |
| Skin irritation | - | 0.5443 | 54.43% |
| Skin corrosion | - | 0.8934 | 89.34% |
| Ames mutagenesis | - | 0.6823 | 68.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7893 | 78.93% |
| Micronuclear | + | 0.5459 | 54.59% |
| Hepatotoxicity | + | 0.6678 | 66.78% |
| skin sensitisation | - | 0.7882 | 78.82% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5669 | 56.69% |
| Acute Oral Toxicity (c) | III | 0.4688 | 46.88% |
| Estrogen receptor binding | - | 0.7537 | 75.37% |
| Androgen receptor binding | + | 0.5793 | 57.93% |
| Thyroid receptor binding | - | 0.7584 | 75.84% |
| Glucocorticoid receptor binding | - | 0.5645 | 56.45% |
| Aromatase binding | - | 0.9097 | 90.97% |
| PPAR gamma | - | 0.7363 | 73.63% |
| Honey bee toxicity | - | 0.9098 | 90.98% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9701 | 97.01% |
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 | 96.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.39% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.22% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.13% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.12% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.89% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.79% | 97.21% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.53% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.50% | 85.14% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.42% | 95.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10243103 |
| LOTUS | LTS0015086 |
| wikiData | Q27134481 |