Cristaquinone A
| Internal ID | 55f8c43f-7908-483b-a4df-aa28d3eaee58 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | methyl 3-chloro-6-hydroxy-2-[(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-4-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=C(C(=C1Cl)CC2=CC(=O)C=C(C2=O)OC)C(=O)OC)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1Cl)CC2=CC(=O)C=C(C2=O)OC)C(=O)OC)O |
| InChI | InChI=1S/C17H15ClO6/c1-8-4-12(20)14(17(22)24-3)11(15(8)18)6-9-5-10(19)7-13(23-2)16(9)21/h4-5,7,20H,6H2,1-3H3 |
| InChI Key | AMJSUDUZRWDREY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H15ClO6 |
| Molecular Weight | 350.70 g/mol |
| Exact Mass | 350.0557159 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.8754 | 87.54% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8407 | 84.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8440 | 84.40% |
| OATP1B3 inhibitior | + | 0.8687 | 86.87% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6569 | 65.69% |
| P-glycoprotein inhibitior | - | 0.8250 | 82.50% |
| P-glycoprotein substrate | - | 0.7785 | 77.85% |
| CYP3A4 substrate | + | 0.5834 | 58.34% |
| CYP2C9 substrate | - | 0.6001 | 60.01% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.8467 | 84.67% |
| CYP2C9 inhibition | - | 0.5409 | 54.09% |
| CYP2C19 inhibition | + | 0.6623 | 66.23% |
| CYP2D6 inhibition | - | 0.7912 | 79.12% |
| CYP1A2 inhibition | - | 0.5571 | 55.71% |
| CYP2C8 inhibition | + | 0.6492 | 64.92% |
| CYP inhibitory promiscuity | + | 0.6604 | 66.04% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.6797 | 67.97% |
| Carcinogenicity (trinary) | Danger | 0.4636 | 46.36% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8374 | 83.74% |
| Skin irritation | - | 0.6854 | 68.54% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6329 | 63.29% |
| Micronuclear | + | 0.5449 | 54.49% |
| Hepatotoxicity | + | 0.6514 | 65.14% |
| skin sensitisation | - | 0.7269 | 72.69% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5808 | 58.08% |
| Acute Oral Toxicity (c) | III | 0.6239 | 62.39% |
| Estrogen receptor binding | + | 0.6812 | 68.12% |
| Androgen receptor binding | + | 0.6328 | 63.28% |
| Thyroid receptor binding | - | 0.5567 | 55.67% |
| Glucocorticoid receptor binding | + | 0.5987 | 59.87% |
| Aromatase binding | - | 0.5088 | 50.88% |
| PPAR gamma | + | 0.7561 | 75.61% |
| Honey bee toxicity | - | 0.9248 | 92.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.69% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.87% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.05% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.70% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.16% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.45% | 86.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.60% | 96.90% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.23% | 95.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.16% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.07% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.75% | 90.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.52% | 92.29% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.86% | 98.75% |
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 | 146682372 |
| LOTUS | LTS0111494 |
| wikiData | Q104914681 |