Cytosporaquinone B
| Internal ID | b96f5272-bb7e-47a7-b777-bfb75798669f |
| Taxonomy | Benzenoids > Phenols > Benzenetriols and derivatives > Pyrogallols and derivatives |
| IUPAC Name | 2,5-dihydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-6-(3,4,5-trihydroxyphenyl)cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H20O8/c1-11(2)7-8-31-14-5-3-12(4-6-14)17-20(27)22(29)18(23(30)21(17)28)13-9-15(24)19(26)16(25)10-13/h3-7,9-10,24-27,30H,8H2,1-2H3 |
| InChI Key | OIZWLMCXWKTMRU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H20O8 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.7919 | 79.19% |
| Blood Brain Barrier | - | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8690 | 86.90% |
| OATP2B1 inhibitior | - | 0.5603 | 56.03% |
| OATP1B1 inhibitior | + | 0.9343 | 93.43% |
| OATP1B3 inhibitior | + | 0.8921 | 89.21% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | + | 0.8860 | 88.60% |
| P-glycoprotein inhibitior | - | 0.5446 | 54.46% |
| P-glycoprotein substrate | - | 0.9386 | 93.86% |
| CYP3A4 substrate | + | 0.5174 | 51.74% |
| CYP2C9 substrate | - | 0.7973 | 79.73% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.8343 | 83.43% |
| CYP2C9 inhibition | + | 0.8817 | 88.17% |
| CYP2C19 inhibition | + | 0.7225 | 72.25% |
| CYP2D6 inhibition | - | 0.6707 | 67.07% |
| CYP1A2 inhibition | + | 0.9192 | 91.92% |
| CYP2C8 inhibition | + | 0.5838 | 58.38% |
| CYP inhibitory promiscuity | + | 0.7475 | 74.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8233 | 82.33% |
| Carcinogenicity (trinary) | Non-required | 0.7572 | 75.72% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.6403 | 64.03% |
| Skin irritation | - | 0.8198 | 81.98% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4659 | 46.59% |
| Micronuclear | + | 0.5674 | 56.74% |
| Hepatotoxicity | + | 0.6588 | 65.88% |
| skin sensitisation | - | 0.5546 | 55.46% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6057 | 60.57% |
| Acute Oral Toxicity (c) | III | 0.6733 | 67.33% |
| Estrogen receptor binding | + | 0.9353 | 93.53% |
| Androgen receptor binding | + | 0.8715 | 87.15% |
| Thyroid receptor binding | + | 0.7199 | 71.99% |
| Glucocorticoid receptor binding | + | 0.8643 | 86.43% |
| Aromatase binding | + | 0.7182 | 71.82% |
| PPAR gamma | + | 0.8665 | 86.65% |
| Honey bee toxicity | - | 0.9162 | 91.62% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 98.38% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 96.95% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.04% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.69% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 94.63% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.41% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.31% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.04% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.64% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.31% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.95% | 95.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.88% | 97.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.16% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.60% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.95% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.95% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.82% | 90.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.34% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683362 |
| LOTUS | LTS0030402 |
| wikiData | Q105192939 |