(6-Acetyl-4,5-diacetyloxy-7-methylnaphthalen-2-yl) acetate
| Internal ID | 98bad1f9-f310-4997-9822-ddfcd180dc69 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | (6-acetyl-4,5-diacetyloxy-7-methylnaphthalen-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O7/c1-9-6-14-7-15(24-11(3)21)8-16(25-12(4)22)18(14)19(26-13(5)23)17(9)10(2)20/h6-8H,1-5H3 |
| InChI Key | ROEUVWKBMXMQTB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.6684 | 66.84% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7605 | 76.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9469 | 94.69% |
| OATP1B3 inhibitior | + | 0.9578 | 95.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6261 | 62.61% |
| P-glycoprotein inhibitior | - | 0.6488 | 64.88% |
| P-glycoprotein substrate | - | 0.9162 | 91.62% |
| CYP3A4 substrate | - | 0.5339 | 53.39% |
| CYP2C9 substrate | - | 0.5582 | 55.82% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.8502 | 85.02% |
| CYP2C9 inhibition | - | 0.7691 | 76.91% |
| CYP2C19 inhibition | - | 0.9435 | 94.35% |
| CYP2D6 inhibition | - | 0.9680 | 96.80% |
| CYP1A2 inhibition | + | 0.9329 | 93.29% |
| CYP2C8 inhibition | - | 0.6371 | 63.71% |
| CYP inhibitory promiscuity | - | 0.6358 | 63.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8336 | 83.36% |
| Carcinogenicity (trinary) | Non-required | 0.5475 | 54.75% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | + | 0.7970 | 79.70% |
| Skin irritation | - | 0.8128 | 81.28% |
| Skin corrosion | - | 0.9845 | 98.45% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4334 | 43.34% |
| Micronuclear | + | 0.6633 | 66.33% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9266 | 92.66% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5728 | 57.28% |
| Acute Oral Toxicity (c) | III | 0.4609 | 46.09% |
| Estrogen receptor binding | + | 0.7681 | 76.81% |
| Androgen receptor binding | + | 0.6593 | 65.93% |
| Thyroid receptor binding | - | 0.6765 | 67.65% |
| Glucocorticoid receptor binding | - | 0.4924 | 49.24% |
| Aromatase binding | + | 0.5404 | 54.04% |
| PPAR gamma | - | 0.5103 | 51.03% |
| Honey bee toxicity | - | 0.8439 | 84.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 90.74% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.89% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.45% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.94% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.28% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.12% | 90.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.56% | 92.68% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.59% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.22% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.77% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.00% | 98.95% |
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 | 162820359 |
| LOTUS | LTS0042055 |
| wikiData | Q105242184 |