1-(3-Acetyl-4,5-dihydroxynaphthalen-2-yl)propan-2-one
| Internal ID | f0a187e7-7fbd-409c-836e-714ebf9d8f1a |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 1-(3-acetyl-4,5-dihydroxynaphthalen-2-yl)propan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O4/c1-8(16)6-11-7-10-4-3-5-12(18)14(10)15(19)13(11)9(2)17/h3-5,7,18-19H,6H2,1-2H3 |
| InChI Key | SGSNFWBUTGZVOW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14O4 |
| Molecular Weight | 258.27 g/mol |
| Exact Mass | 258.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 1-(3-Acetyl-4,5-dihydroxynaphthalen-2-yl)propan-2-one |
| 60714-54-7 |
| DTXSID00796895 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9492 | 94.92% |
| Caco-2 | + | 0.8767 | 87.67% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7857 | 78.57% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7022 | 70.22% |
| P-glycoprotein inhibitior | - | 0.9631 | 96.31% |
| P-glycoprotein substrate | - | 0.8509 | 85.09% |
| CYP3A4 substrate | - | 0.5577 | 55.77% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8037 | 80.37% |
| CYP3A4 inhibition | + | 0.5423 | 54.23% |
| CYP2C9 inhibition | + | 0.5843 | 58.43% |
| CYP2C19 inhibition | - | 0.6503 | 65.03% |
| CYP2D6 inhibition | - | 0.6630 | 66.30% |
| CYP1A2 inhibition | + | 0.7429 | 74.29% |
| CYP2C8 inhibition | - | 0.6417 | 64.17% |
| CYP inhibitory promiscuity | + | 0.5410 | 54.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8554 | 85.54% |
| Carcinogenicity (trinary) | Non-required | 0.6493 | 64.93% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | + | 0.6838 | 68.38% |
| Skin irritation | - | 0.6969 | 69.69% |
| Skin corrosion | - | 0.8638 | 86.38% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7413 | 74.13% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7735 | 77.35% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5127 | 51.27% |
| Acute Oral Toxicity (c) | III | 0.4957 | 49.57% |
| Estrogen receptor binding | + | 0.7790 | 77.90% |
| Androgen receptor binding | - | 0.5610 | 56.10% |
| Thyroid receptor binding | - | 0.7260 | 72.60% |
| Glucocorticoid receptor binding | + | 0.8602 | 86.02% |
| Aromatase binding | - | 0.6362 | 63.62% |
| PPAR gamma | + | 0.6017 | 60.17% |
| Honey bee toxicity | - | 0.9562 | 95.62% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 97.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.95% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.95% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.43% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.35% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.68% | 99.15% |
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 | 71374097 |
| LOTUS | LTS0111496 |
| wikiData | Q77309899 |