Chaetomellic Acid B Anhydride
| Internal ID | 40d55fd0-989b-4405-a0a7-d3869b8e5764 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18(2)20(22)24-21(19)23/h10-11H,3-9,12-17H2,1-2H3/b11-10- |
| InChI Key | GKEHXKQBMVJVBA-KHPPLWFESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| Chaetomellic Anhydride B |
| 84306-79-6 |
| 3-[(Z)-hexadec-7-enyl]-4-methylfuran-2,5-dione |
| SCHEMBL9188758 |
| DTXSID20438028 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8159 | 81.59% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5962 | 59.62% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.7660 | 76.60% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.4747 | 47.47% |
| P-glycoprotein inhibitior | - | 0.4442 | 44.42% |
| P-glycoprotein substrate | - | 0.9272 | 92.72% |
| CYP3A4 substrate | - | 0.5278 | 52.78% |
| CYP2C9 substrate | + | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.8417 | 84.17% |
| CYP2C9 inhibition | - | 0.8124 | 81.24% |
| CYP2C19 inhibition | - | 0.6714 | 67.14% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | + | 0.5483 | 54.83% |
| CYP2C8 inhibition | - | 0.8283 | 82.83% |
| CYP inhibitory promiscuity | - | 0.7507 | 75.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6249 | 62.49% |
| Eye corrosion | - | 0.8104 | 81.04% |
| Eye irritation | + | 0.8501 | 85.01% |
| Skin irritation | + | 0.6861 | 68.61% |
| Skin corrosion | - | 0.8500 | 85.00% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7142 | 71.42% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6516 | 65.16% |
| skin sensitisation | - | 0.6929 | 69.29% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4789 | 47.89% |
| Acute Oral Toxicity (c) | III | 0.7282 | 72.82% |
| Estrogen receptor binding | - | 0.7409 | 74.09% |
| Androgen receptor binding | + | 0.5472 | 54.72% |
| Thyroid receptor binding | - | 0.6248 | 62.48% |
| Glucocorticoid receptor binding | - | 0.7411 | 74.11% |
| Aromatase binding | - | 0.8492 | 84.92% |
| PPAR gamma | + | 0.6714 | 67.14% |
| Honey bee toxicity | - | 0.9800 | 98.00% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.8600 | 86.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.88% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.18% | 92.08% |
| CHEMBL240 | Q12809 | HERG | 93.17% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.98% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.89% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.79% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.41% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.95% | 97.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.62% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.06% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.07% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.83% | 93.31% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.27% | 94.80% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.26% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.23% | 100.00% |
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 | 10314856 |
| LOTUS | LTS0242572 |
| wikiData | Q82253638 |