Cometin A
| Internal ID | d010fd7d-25f5-4318-b0b2-9e526f6d5ab2 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (5Z)-5-[(3E,5E)-9-[5-(furan-3-ylmethyl)furan-3-yl]-2,6-dimethylnona-3,5-dienylidene]-4-hydroxy-3-methylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O5/c1-17(6-4-8-18(2)12-23-24(26)19(3)25(27)30-23)7-5-9-20-13-22(29-16-20)14-21-10-11-28-15-21/h4,6,8,10-13,15-16,18,26H,5,7,9,14H2,1-3H3/b8-4+,17-6+,23-12- |
| InChI Key | CEXOYSUPLKGFML-VRAKGRTASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H28O5 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| CHEMBL1089325 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9712 | 97.12% |
| Caco-2 | + | 0.4891 | 48.91% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6404 | 64.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7519 | 75.19% |
| OATP1B3 inhibitior | + | 0.8766 | 87.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8752 | 87.52% |
| P-glycoprotein inhibitior | + | 0.8963 | 89.63% |
| P-glycoprotein substrate | - | 0.5059 | 50.59% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | + | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.7427 | 74.27% |
| CYP2C9 inhibition | - | 0.8585 | 85.85% |
| CYP2C19 inhibition | - | 0.7107 | 71.07% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.5219 | 52.19% |
| CYP2C8 inhibition | + | 0.6262 | 62.62% |
| CYP inhibitory promiscuity | - | 0.8811 | 88.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8339 | 83.39% |
| Carcinogenicity (trinary) | Non-required | 0.5154 | 51.54% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9315 | 93.15% |
| Skin irritation | - | 0.5710 | 57.10% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8573 | 85.73% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6209 | 62.09% |
| skin sensitisation | - | 0.7813 | 78.13% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7262 | 72.62% |
| Acute Oral Toxicity (c) | III | 0.5618 | 56.18% |
| Estrogen receptor binding | + | 0.7437 | 74.37% |
| Androgen receptor binding | + | 0.7210 | 72.10% |
| Thyroid receptor binding | + | 0.6780 | 67.80% |
| Glucocorticoid receptor binding | + | 0.8825 | 88.25% |
| Aromatase binding | + | 0.7087 | 70.87% |
| PPAR gamma | + | 0.7898 | 78.98% |
| Honey bee toxicity | - | 0.7365 | 73.65% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 | 98.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.83% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.35% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.57% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.09% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.73% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.35% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.07% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.97% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.35% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.34% | 83.82% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.22% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.53% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.88% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.52% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.90% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.82% | 93.18% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.55% | 96.47% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.08% | 96.37% |
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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| PubChem | 54733867 |
| LOTUS | LTS0074198 |
| wikiData | Q104956169 |