3,8-dihydroxy-6,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
| Internal ID | 5723e77e-4d69-44d1-9c6d-ec16d6ede9bf |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 3,8-dihydroxy-6,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O3/c1-6-3-8-4-9(13)5-10(14)11(8)12(15)7(6)2/h3,9,13,15H,4-5H2,1-2H3 |
| InChI Key | ZILQDHDHXVYIDB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9203 | 92.03% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8544 | 85.44% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.8951 | 89.51% |
| OATP1B3 inhibitior | + | 0.9774 | 97.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9271 | 92.71% |
| P-glycoprotein inhibitior | - | 0.9666 | 96.66% |
| P-glycoprotein substrate | - | 0.8996 | 89.96% |
| CYP3A4 substrate | - | 0.5612 | 56.12% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.7953 | 79.53% |
| CYP3A4 inhibition | - | 0.7604 | 76.04% |
| CYP2C9 inhibition | - | 0.6657 | 66.57% |
| CYP2C19 inhibition | - | 0.5810 | 58.10% |
| CYP2D6 inhibition | - | 0.8867 | 88.67% |
| CYP1A2 inhibition | + | 0.7803 | 78.03% |
| CYP2C8 inhibition | - | 0.9523 | 95.23% |
| CYP inhibitory promiscuity | - | 0.6777 | 67.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8124 | 81.24% |
| Carcinogenicity (trinary) | Non-required | 0.5382 | 53.82% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | + | 0.5751 | 57.51% |
| Skin irritation | + | 0.5652 | 56.52% |
| Skin corrosion | - | 0.9072 | 90.72% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6575 | 65.75% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.7428 | 74.28% |
| skin sensitisation | - | 0.6134 | 61.34% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7809 | 78.09% |
| Acute Oral Toxicity (c) | III | 0.6546 | 65.46% |
| Estrogen receptor binding | - | 0.7380 | 73.80% |
| Androgen receptor binding | - | 0.5105 | 51.05% |
| Thyroid receptor binding | - | 0.6478 | 64.78% |
| Glucocorticoid receptor binding | - | 0.5211 | 52.11% |
| Aromatase binding | - | 0.8098 | 80.98% |
| PPAR gamma | + | 0.5210 | 52.10% |
| Honey bee toxicity | - | 0.9354 | 93.54% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9451 | 94.51% |
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 | 97.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.68% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.47% | 89.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.85% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.67% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.15% | 95.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.81% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.32% | 90.00% |
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 | 139586708 |
| LOTUS | LTS0162591 |
| wikiData | Q77512712 |