3,5-Dihydroxy-7-methoxy-2-phenyl-2,3-dihydronaphthalene-1,4-dione
| Internal ID | 6fb9bf77-64f8-434c-9691-7e869fc39830 |
| Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
| IUPAC Name | 3,5-dihydroxy-7-methoxy-2-phenyl-2,3-dihydronaphthalene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O5/c1-22-10-7-11-14(12(18)8-10)17(21)16(20)13(15(11)19)9-5-3-2-4-6-9/h2-8,13,16,18,20H,1H3 |
| InChI Key | KVTMYBLIBFFNEY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O5 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.5491 | 54.91% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8757 | 87.57% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9101 | 91.01% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6441 | 64.41% |
| P-glycoprotein inhibitior | - | 0.6153 | 61.53% |
| P-glycoprotein substrate | - | 0.9406 | 94.06% |
| CYP3A4 substrate | + | 0.5052 | 50.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7834 | 78.34% |
| CYP3A4 inhibition | - | 0.8799 | 87.99% |
| CYP2C9 inhibition | + | 0.8890 | 88.90% |
| CYP2C19 inhibition | - | 0.5118 | 51.18% |
| CYP2D6 inhibition | - | 0.8622 | 86.22% |
| CYP1A2 inhibition | + | 0.8454 | 84.54% |
| CYP2C8 inhibition | + | 0.5667 | 56.67% |
| CYP inhibitory promiscuity | - | 0.5991 | 59.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8695 | 86.95% |
| Carcinogenicity (trinary) | Non-required | 0.4569 | 45.69% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.5080 | 50.80% |
| Skin irritation | + | 0.4933 | 49.33% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6787 | 67.87% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9392 | 93.92% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6104 | 61.04% |
| Acute Oral Toxicity (c) | III | 0.4963 | 49.63% |
| Estrogen receptor binding | + | 0.6948 | 69.48% |
| Androgen receptor binding | + | 0.6696 | 66.96% |
| Thyroid receptor binding | - | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | + | 0.7708 | 77.08% |
| Aromatase binding | + | 0.6075 | 60.75% |
| PPAR gamma | + | 0.6120 | 61.20% |
| Honey bee toxicity | - | 0.8865 | 88.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9772 | 97.72% |
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 | 96.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.24% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.80% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.71% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.94% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.06% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.36% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.92% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.50% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.99% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.40% | 92.67% |
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 | 162962192 |
| LOTUS | LTS0129626 |
| wikiData | Q105146723 |