Fusarisolin A
| Internal ID | aba0bd6b-b392-4865-a4d5-f726ced2f6c0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2E,4E,7R,13R)-13-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethyltetradeca-2,4-dienoic acid |
| SMILES (Canonical) | CC(CCCCCC(C)C1C(C(=O)O1)CO)CC(=CC(=CC(=O)O)C)C |
| SMILES (Isomeric) | C[C@H](CCCCC[C@@H](C)[C@@H]1[C@H](C(=O)O1)CO)C/C(=C/C(=C/C(=O)O)/C)/C |
| InChI | InChI=1S/C21H34O5/c1-14(10-15(2)11-16(3)12-19(23)24)8-6-5-7-9-17(4)20-18(13-22)21(25)26-20/h11-12,14,17-18,20,22H,5-10,13H2,1-4H3,(H,23,24)/b15-11+,16-12+/t14-,17-,18-,20-/m1/s1 |
| InChI Key | XUNUQGSQIUZPQY-NQTPPWBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O5 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| (2E,4E,7R,13R)-13-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethyltetradeca-2,4-dienoic acid |
| (2E,4E,7R,13R)-13-((2R,3R)-3-(Hydroxymethyl)-4-oxooxetan-2-yl)-3,5,7-trimethyltetradeca-2,4-dienoate |
| (2E,4E,7R,13R)-13-((2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl)-3,5,7-trimethyltetradeca-2,4-dienoic acid |
| (2E,4E,7R,13R)-13-[(2R,3R)-3-(Hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethyltetradeca-2,4-dienoate |
| RefChem:141924 |
| CHEBI:207801 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9265 | 92.65% |
| Caco-2 | + | 0.5436 | 54.36% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7592 | 75.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6470 | 64.70% |
| P-glycoprotein inhibitior | - | 0.5707 | 57.07% |
| P-glycoprotein substrate | - | 0.5949 | 59.49% |
| CYP3A4 substrate | + | 0.5808 | 58.08% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.9127 | 91.27% |
| CYP3A4 inhibition | + | 0.5110 | 51.10% |
| CYP2C9 inhibition | - | 0.7925 | 79.25% |
| CYP2C19 inhibition | - | 0.7102 | 71.02% |
| CYP2D6 inhibition | - | 0.8449 | 84.49% |
| CYP1A2 inhibition | - | 0.5502 | 55.02% |
| CYP2C8 inhibition | - | 0.9358 | 93.58% |
| CYP inhibitory promiscuity | - | 0.9569 | 95.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.5404 | 54.04% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.9031 | 90.31% |
| Skin irritation | - | 0.5942 | 59.42% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7617 | 76.17% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5210 | 52.10% |
| skin sensitisation | - | 0.8389 | 83.89% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8261 | 82.61% |
| Acute Oral Toxicity (c) | III | 0.6407 | 64.07% |
| Estrogen receptor binding | + | 0.6953 | 69.53% |
| Androgen receptor binding | + | 0.7200 | 72.00% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5748 | 57.48% |
| Aromatase binding | - | 0.4940 | 49.40% |
| PPAR gamma | + | 0.5632 | 56.32% |
| Honey bee toxicity | - | 0.8861 | 88.61% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9729 | 97.29% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.22% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.83% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.60% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.02% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.69% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.04% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.03% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.37% | 89.63% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.75% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.57% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.46% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.90% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.87% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.47% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682895 |
| LOTUS | LTS0151477 |
| wikiData | Q105342436 |