Mutadione A
| Internal ID | 1275f5c6-ca21-4df2-b56f-daded7299a5f |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 4,4'-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-5,5',6-trihydroxyspiro[1-benzofuran-3,2'-cyclopentane]-1',2,3'-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H68O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-39(35-38(47)41(36)48)53-45(52)46(40)43(50)37(42(49)44(46)51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35,37,42,47-49H,3-10,15-16,21-34H2,1-2H3/b13-11-,14-12-,19-17-,20-18- |
| InChI Key | QGKJZCLUBBBWJY-MAZCIEHSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H68O7 |
| Molecular Weight | 733.00 g/mol |
| Exact Mass | 732.49650450 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 14.30 |
| Atomic LogP (AlogP) | 11.16 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 28 |
| RefChem:160201 |
| CHEBI:209957 |
| 4,4'-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-5,5',6-trihydroxyspiro[1-benzouran-3,2'-cyclopentane]-1',2,3'-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9737 | 97.37% |
| Caco-2 | - | 0.8461 | 84.61% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8080 | 80.80% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.7117 | 71.17% |
| OATP1B3 inhibitior | + | 0.8582 | 85.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9181 | 91.81% |
| P-glycoprotein inhibitior | + | 0.7480 | 74.80% |
| P-glycoprotein substrate | - | 0.6340 | 63.40% |
| CYP3A4 substrate | + | 0.6398 | 63.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8146 | 81.46% |
| CYP3A4 inhibition | + | 0.5886 | 58.86% |
| CYP2C9 inhibition | - | 0.6815 | 68.15% |
| CYP2C19 inhibition | - | 0.5450 | 54.50% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | + | 0.6668 | 66.68% |
| CYP2C8 inhibition | + | 0.6670 | 66.70% |
| CYP inhibitory promiscuity | - | 0.8186 | 81.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5874 | 58.74% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.8871 | 88.71% |
| Skin irritation | - | 0.6011 | 60.11% |
| Skin corrosion | - | 0.8827 | 88.27% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6190 | 61.90% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7730 | 77.30% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8118 | 81.18% |
| Acute Oral Toxicity (c) | II | 0.3422 | 34.22% |
| Estrogen receptor binding | + | 0.8212 | 82.12% |
| Androgen receptor binding | + | 0.7930 | 79.30% |
| Thyroid receptor binding | - | 0.5627 | 56.27% |
| Glucocorticoid receptor binding | + | 0.6183 | 61.83% |
| Aromatase binding | + | 0.5347 | 53.47% |
| PPAR gamma | + | 0.6189 | 61.89% |
| Honey bee toxicity | - | 0.9348 | 93.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7622 | 76.22% |
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.53% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.83% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.15% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.99% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.22% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.96% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.57% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 91.12% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.40% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.26% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.24% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.11% | 94.45% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.03% | 96.37% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.93% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.93% | 96.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.68% | 93.18% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.53% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.65% | 89.34% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.27% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.24% | 93.56% |
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 | 139587008 |
| LOTUS | LTS0265516 |
| wikiData | Q77519349 |