Salmoquinone
| Internal ID | 3700416d-1c4e-4288-b16d-07d3bd29f54e |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2-[(2,4-dihydroxy-3,5-dimethoxyphenyl)methyl]-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1=C(C(=O)C=C(C1=O)OC)CC2=CC(=C(C(=C2O)OC)O)OC |
| SMILES (Isomeric) | CC1=C(C(=O)C=C(C1=O)OC)CC2=CC(=C(C(=C2O)OC)O)OC |
| InChI | InChI=1S/C17H18O7/c1-8-10(11(18)7-13(23-3)14(8)19)5-9-6-12(22-2)16(21)17(24-4)15(9)20/h6-7,20-21H,5H2,1-4H3 |
| InChI Key | FQBHOIUPOKJVCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O7 |
| Molecular Weight | 334.30 g/mol |
| Exact Mass | 334.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| RefChem:181000 |
| CHEBI:208202 |
| 2-[(2,4-dihydroxy-3,5-dimethoxyphenyl)methyl]-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | + | 0.7991 | 79.91% |
| Blood Brain Barrier | - | 0.5851 | 58.51% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5958 | 59.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | + | 0.8832 | 88.32% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6324 | 63.24% |
| P-glycoprotein inhibitior | - | 0.8543 | 85.43% |
| P-glycoprotein substrate | - | 0.7742 | 77.42% |
| CYP3A4 substrate | + | 0.5213 | 52.13% |
| CYP2C9 substrate | - | 0.7723 | 77.23% |
| CYP2D6 substrate | - | 0.8212 | 82.12% |
| CYP3A4 inhibition | - | 0.7579 | 75.79% |
| CYP2C9 inhibition | + | 0.6416 | 64.16% |
| CYP2C19 inhibition | + | 0.7609 | 76.09% |
| CYP2D6 inhibition | - | 0.5824 | 58.24% |
| CYP1A2 inhibition | + | 0.7805 | 78.05% |
| CYP2C8 inhibition | - | 0.6232 | 62.32% |
| CYP inhibitory promiscuity | + | 0.7023 | 70.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8422 | 84.22% |
| Carcinogenicity (trinary) | Non-required | 0.7530 | 75.30% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | + | 0.7631 | 76.31% |
| Skin irritation | - | 0.7301 | 73.01% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6414 | 64.14% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6398 | 63.98% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6824 | 68.24% |
| Acute Oral Toxicity (c) | III | 0.5231 | 52.31% |
| Estrogen receptor binding | + | 0.8694 | 86.94% |
| Androgen receptor binding | - | 0.4845 | 48.45% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | + | 0.7118 | 71.18% |
| Aromatase binding | - | 0.6475 | 64.75% |
| PPAR gamma | + | 0.6562 | 65.62% |
| Honey bee toxicity | - | 0.8676 | 86.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 96.16% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.35% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.34% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.79% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.81% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.68% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.57% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.31% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.17% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.78% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.80% | 90.20% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.32% | 92.68% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.95% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.93% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.46% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.13% | 90.71% |
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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| PubChem | 139585686 |
| LOTUS | LTS0146396 |
| wikiData | Q77489384 |