2-(4,5-Dihydroxy-2-methyl-naphthalen-1-yl)-6-hydroxy-pyran-4-one
| Internal ID | 86cd9fed-127d-4f8d-9075-ffbcd08d84c8 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 6-(4,5-dihydroxy-2-methylnaphthalen-1-yl)-4-hydroxypyran-2-one |
| SMILES (Canonical) | CC1=CC(=C2C(=C1C3=CC(=CC(=O)O3)O)C=CC=C2O)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1C3=CC(=CC(=O)O3)O)C=CC=C2O)O |
| InChI | InChI=1S/C16H12O5/c1-8-5-12(19)16-10(3-2-4-11(16)18)15(8)13-6-9(17)7-14(20)21-13/h2-7,17-19H,1H3 |
| InChI Key | BHLYFNZONJFBSR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H12O5 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 823803-77-6 |
| 2-(4,5-Dihydroxy-2-methyl-naphthalen-1-yl)-6-hydroxy-pyran-4-one |
| CHEMBL1242196 |
| 6-(4,5-Dihydroxy-2-methylnaphthalen-1-yl)-4-hydroxy-2H-pyran-2-one |
| DTXSID90715752 |
| BDBM50326010 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9594 | 95.94% |
| Caco-2 | + | 0.6864 | 68.64% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7600 | 76.00% |
| OATP2B1 inhibitior | - | 0.5673 | 56.73% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | - | 0.3518 | 35.18% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6091 | 60.91% |
| P-glycoprotein inhibitior | - | 0.8554 | 85.54% |
| P-glycoprotein substrate | - | 0.8632 | 86.32% |
| CYP3A4 substrate | + | 0.5561 | 55.61% |
| CYP2C9 substrate | + | 0.6721 | 67.21% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | + | 0.5238 | 52.38% |
| CYP2C9 inhibition | + | 0.6832 | 68.32% |
| CYP2C19 inhibition | - | 0.6410 | 64.10% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | + | 0.5912 | 59.12% |
| CYP2C8 inhibition | + | 0.5618 | 56.18% |
| CYP inhibitory promiscuity | + | 0.5705 | 57.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6574 | 65.74% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | + | 0.7737 | 77.37% |
| Skin irritation | + | 0.5153 | 51.53% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7511 | 75.11% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.9146 | 91.46% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4774 | 47.74% |
| Estrogen receptor binding | + | 0.9002 | 90.02% |
| Androgen receptor binding | + | 0.7742 | 77.42% |
| Thyroid receptor binding | - | 0.5206 | 52.06% |
| Glucocorticoid receptor binding | + | 0.9372 | 93.72% |
| Aromatase binding | + | 0.6714 | 67.14% |
| PPAR gamma | + | 0.8742 | 87.42% |
| Honey bee toxicity | - | 0.9533 | 95.33% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9565 | 95.65% |
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 | 98.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.70% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.48% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.76% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.47% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.57% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.27% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.24% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.07% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.82% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54685140 |
| LOTUS | LTS0020580 |
| wikiData | Q82653050 |