Mutadione B
| Internal ID | c4c8f7e8-9364-4c10-9a74-37adab31a64f |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 4-[(8Z,11Z)-heptadeca-8,11-dienyl]-4'-[(Z)-heptadec-8-enyl]-5,5',6-trihydroxyspiro[1-benzofuran-3,2'-cyclopent-4-ene]-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/h11,13,17-20,35,47-49H,3-10,12,14-16,21-34H2,1-2H3/b13-11-,19-17-,20-18- |
| InChI Key | RRSMSPTXIGQVCC-LTEAFHAISA-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 | 15.60 |
| Atomic LogP (AlogP) | 12.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 29 |
| 4-((8Z,11Z)-heptadeca-8,11-dienyl)-4'-((Z)-heptadec-8-enyl)-5,5',6-trihydroxyspiro(1-benzofuran-3,2'-cyclopent-4-ene)-1',2,3'-trione |
| 4-[(8Z,11Z)-heptadeca-8,11-dienyl]-4'-[(Z)-heptadec-8-enyl]-5,5',6-trihydroxyspiro[1-benzofuran-3,2'-cyclopent-4-ene]-1',2,3'-trione |
| RefChem:160202 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | - | 0.8410 | 84.10% |
| Blood Brain Barrier | - | 0.5145 | 51.45% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8306 | 83.06% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.7185 | 71.85% |
| OATP1B3 inhibitior | + | 0.8806 | 88.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8067 | 80.67% |
| P-glycoprotein inhibitior | + | 0.7265 | 72.65% |
| P-glycoprotein substrate | - | 0.7017 | 70.17% |
| CYP3A4 substrate | + | 0.6182 | 61.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | + | 0.6183 | 61.83% |
| CYP2C9 inhibition | - | 0.5183 | 51.83% |
| CYP2C19 inhibition | + | 0.5550 | 55.50% |
| CYP2D6 inhibition | - | 0.8732 | 87.32% |
| CYP1A2 inhibition | + | 0.7768 | 77.68% |
| CYP2C8 inhibition | + | 0.6453 | 64.53% |
| CYP inhibitory promiscuity | - | 0.6748 | 67.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5566 | 55.66% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8454 | 84.54% |
| Skin irritation | - | 0.5931 | 59.31% |
| Skin corrosion | - | 0.9051 | 90.51% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5907 | 59.07% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | - | 0.7458 | 74.58% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7765 | 77.65% |
| Acute Oral Toxicity (c) | II | 0.3680 | 36.80% |
| Estrogen receptor binding | + | 0.8025 | 80.25% |
| Androgen receptor binding | + | 0.7709 | 77.09% |
| Thyroid receptor binding | - | 0.5561 | 55.61% |
| Glucocorticoid receptor binding | + | 0.5854 | 58.54% |
| Aromatase binding | - | 0.4846 | 48.46% |
| PPAR gamma | + | 0.5866 | 58.66% |
| Honey bee toxicity | - | 0.9552 | 95.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8162 | 81.62% |
| 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 | 99.11% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 96.35% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.95% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.90% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.37% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.87% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.97% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.07% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.49% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.11% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.99% | 96.95% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.06% | 93.18% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.77% | 89.34% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.26% | 96.37% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.46% | 90.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.33% | 97.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.08% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.35% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10771254 |
| LOTUS | LTS0250877 |
| wikiData | Q77424174 |