Cytosporaquinone C
| Internal ID | dfee08de-f7dd-400b-b89f-fdc7027ce707 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-5-[4-(3-methylbut-2-enoxy)phenyl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)C |
| InChI | InChI=1S/C23H20O7/c1-12(2)9-10-30-15-6-3-13(4-7-15)18-20(26)22(28)19(23(29)21(18)27)14-5-8-16(24)17(25)11-14/h3-9,11,24-26,29H,10H2,1-2H3 |
| InChI Key | NRPRMMJVELYVJP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H20O7 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.7698 | 76.98% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9212 | 92.12% |
| OATP2B1 inhibitior | - | 0.5613 | 56.13% |
| OATP1B1 inhibitior | + | 0.9602 | 96.02% |
| OATP1B3 inhibitior | + | 0.8802 | 88.02% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9036 | 90.36% |
| P-glycoprotein inhibitior | - | 0.5134 | 51.34% |
| P-glycoprotein substrate | - | 0.9489 | 94.89% |
| CYP3A4 substrate | + | 0.5158 | 51.58% |
| CYP2C9 substrate | - | 0.7973 | 79.73% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.8970 | 89.70% |
| CYP2C9 inhibition | + | 0.9005 | 90.05% |
| CYP2C19 inhibition | + | 0.8026 | 80.26% |
| CYP2D6 inhibition | - | 0.6270 | 62.70% |
| CYP1A2 inhibition | + | 0.9362 | 93.62% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.7054 | 70.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8033 | 80.33% |
| Carcinogenicity (trinary) | Non-required | 0.7251 | 72.51% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.6382 | 63.82% |
| Skin irritation | - | 0.8282 | 82.82% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3804 | 38.04% |
| Micronuclear | + | 0.5674 | 56.74% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.5781 | 57.81% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6049 | 60.49% |
| Acute Oral Toxicity (c) | III | 0.6688 | 66.88% |
| Estrogen receptor binding | + | 0.9357 | 93.57% |
| Androgen receptor binding | + | 0.9076 | 90.76% |
| Thyroid receptor binding | + | 0.7066 | 70.66% |
| Glucocorticoid receptor binding | + | 0.8574 | 85.74% |
| Aromatase binding | + | 0.7215 | 72.15% |
| PPAR gamma | + | 0.8771 | 87.71% |
| Honey bee toxicity | - | 0.8642 | 86.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 | 97.55% | 91.11% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 95.00% | 96.12% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.49% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.94% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.62% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.54% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.44% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.14% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.90% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.60% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.58% | 92.68% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.79% | 80.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.38% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.89% | 93.40% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.78% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.13% | 83.57% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.59% | 93.31% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.91% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.13% | 96.00% |
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 | 146683363 |
| LOTUS | LTS0008704 |
| wikiData | Q105184755 |