7-Hydroxy-6-(4-hydroxy-3-oxobutan-2-yl)-4,4-dimethylnaphthalen-1-one
| Internal ID | 488ff724-3715-4d54-88f7-9850b7501675 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 7-hydroxy-6-(4-hydroxy-3-oxobutan-2-yl)-4,4-dimethylnaphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O4/c1-9(15(20)8-17)10-6-12-11(7-14(10)19)13(18)4-5-16(12,2)3/h4-7,9,17,19H,8H2,1-3H3 |
| InChI Key | FNOYSNODSRJEHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O4 |
| Molecular Weight | 274.31 g/mol |
| Exact Mass | 274.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.6069 | 60.69% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8556 | 85.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.8973 | 89.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7443 | 74.43% |
| P-glycoprotein inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein substrate | - | 0.7299 | 72.99% |
| CYP3A4 substrate | + | 0.5212 | 52.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.5274 | 52.74% |
| CYP2C9 inhibition | - | 0.5632 | 56.32% |
| CYP2C19 inhibition | - | 0.5779 | 57.79% |
| CYP2D6 inhibition | - | 0.8042 | 80.42% |
| CYP1A2 inhibition | + | 0.7713 | 77.13% |
| CYP2C8 inhibition | - | 0.9349 | 93.49% |
| CYP inhibitory promiscuity | - | 0.5490 | 54.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8832 | 88.32% |
| Carcinogenicity (trinary) | Non-required | 0.6784 | 67.84% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.4820 | 48.20% |
| Skin irritation | - | 0.7131 | 71.31% |
| Skin corrosion | - | 0.9135 | 91.35% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7848 | 78.48% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.5828 | 58.28% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6300 | 63.00% |
| Acute Oral Toxicity (c) | III | 0.6610 | 66.10% |
| Estrogen receptor binding | + | 0.6343 | 63.43% |
| Androgen receptor binding | - | 0.6598 | 65.98% |
| Thyroid receptor binding | - | 0.5591 | 55.91% |
| Glucocorticoid receptor binding | + | 0.6961 | 69.61% |
| Aromatase binding | + | 0.5550 | 55.50% |
| PPAR gamma | + | 0.6120 | 61.20% |
| Honey bee toxicity | - | 0.9255 | 92.55% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 | 96.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.84% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.21% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.47% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.98% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.57% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.49% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.59% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.59% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.25% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815789 |
| LOTUS | LTS0256107 |
| wikiData | Q104166570 |