2-Acetyl-1,3,6,8-tetrahydroxynaphthalene
| Internal ID | f286df12-5f1c-497b-a472-39260147eaba |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 1-(1,3,6,8-tetrahydroxynaphthalen-2-yl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10O5/c1-5(13)10-8(15)3-6-2-7(14)4-9(16)11(6)12(10)17/h2-4,14-17H,1H3 |
| InChI Key | FYPSLERIHMOYRN-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C12H10O5 |
| Molecular Weight | 234.20 g/mol |
| Exact Mass | 234.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.5155 | 51.55% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7919 | 79.19% |
| OATP2B1 inhibitior | - | 0.7099 | 70.99% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9077 | 90.77% |
| P-glycoprotein inhibitior | - | 0.9540 | 95.40% |
| P-glycoprotein substrate | - | 0.9232 | 92.32% |
| CYP3A4 substrate | - | 0.5896 | 58.96% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8347 | 83.47% |
| CYP3A4 inhibition | + | 0.5961 | 59.61% |
| CYP2C9 inhibition | + | 0.8751 | 87.51% |
| CYP2C19 inhibition | + | 0.7254 | 72.54% |
| CYP2D6 inhibition | - | 0.8239 | 82.39% |
| CYP1A2 inhibition | + | 0.9718 | 97.18% |
| CYP2C8 inhibition | - | 0.7481 | 74.81% |
| CYP inhibitory promiscuity | + | 0.6800 | 68.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8322 | 83.22% |
| Carcinogenicity (trinary) | Non-required | 0.6392 | 63.92% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | + | 0.9475 | 94.75% |
| Skin irritation | + | 0.7421 | 74.21% |
| Skin corrosion | - | 0.8420 | 84.20% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7515 | 75.15% |
| Micronuclear | + | 0.7559 | 75.59% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5813 | 58.13% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4870 | 48.70% |
| Acute Oral Toxicity (c) | III | 0.8016 | 80.16% |
| Estrogen receptor binding | + | 0.6715 | 67.15% |
| Androgen receptor binding | - | 0.5586 | 55.86% |
| Thyroid receptor binding | - | 0.6609 | 66.09% |
| Glucocorticoid receptor binding | + | 0.7580 | 75.80% |
| Aromatase binding | - | 0.6802 | 68.02% |
| PPAR gamma | - | 0.5396 | 53.96% |
| Honey bee toxicity | - | 0.9420 | 94.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9791 | 97.91% |
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 | 97.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.03% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.42% | 96.12% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.20% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.51% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.94% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.73% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.69% | 93.65% |
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 | 86018477 |
| LOTUS | LTS0130844 |
| wikiData | Q105004629 |