Fusaridioic acid C
| Internal ID | 2c138cbc-175a-4cc9-a03b-52209fac60d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 12-hydroxy-3,5,7,11-tetramethyltetradeca-2,4-dienedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-5-7-15(4)16(19)11-18(22)23/h9-10,12,15-16,19H,5-8,11H2,1-4H3,(H,20,21)(H,22,23) |
| InChI Key | YSGUUARLOQGQKX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H30O5 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8681 | 86.81% |
| Caco-2 | + | 0.5798 | 57.98% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6491 | 64.91% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7618 | 76.18% |
| P-glycoprotein substrate | - | 0.6883 | 68.83% |
| CYP3A4 substrate | + | 0.5194 | 51.94% |
| CYP2C9 substrate | + | 0.6243 | 62.43% |
| CYP2D6 substrate | - | 0.9052 | 90.52% |
| CYP3A4 inhibition | - | 0.7107 | 71.07% |
| CYP2C9 inhibition | - | 0.8389 | 83.89% |
| CYP2C19 inhibition | - | 0.8382 | 83.82% |
| CYP2D6 inhibition | - | 0.9121 | 91.21% |
| CYP1A2 inhibition | - | 0.7430 | 74.30% |
| CYP2C8 inhibition | - | 0.9680 | 96.80% |
| CYP inhibitory promiscuity | - | 0.9224 | 92.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.7201 | 72.01% |
| Eye corrosion | - | 0.9279 | 92.79% |
| Eye irritation | - | 0.9252 | 92.52% |
| Skin irritation | - | 0.7101 | 71.01% |
| Skin corrosion | - | 0.9787 | 97.87% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6551 | 65.51% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8200 | 82.00% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8229 | 82.29% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6288 | 62.88% |
| Acute Oral Toxicity (c) | III | 0.6246 | 62.46% |
| Estrogen receptor binding | + | 0.7494 | 74.94% |
| Androgen receptor binding | - | 0.4947 | 49.47% |
| Thyroid receptor binding | + | 0.5571 | 55.71% |
| Glucocorticoid receptor binding | + | 0.6254 | 62.54% |
| Aromatase binding | - | 0.6516 | 65.16% |
| PPAR gamma | + | 0.5751 | 57.51% |
| Honey bee toxicity | - | 0.9300 | 93.00% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.23% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.72% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.51% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.24% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.56% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.32% | 91.11% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.19% | 97.06% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.23% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.23% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.39% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.14% | 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 | 146682717 |
| LOTUS | LTS0246053 |
| wikiData | Q105359603 |