Fusaridioic acid B
| Internal ID | 869499e8-3296-4315-97cb-04b0cddbdcf6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (12S,13S)-12-hydroxy-13-(hydroxymethyl)-3,5-dimethyltetradeca-2,4-dienedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O6/c1-12(9-13(2)10-16(20)21)7-5-3-4-6-8-15(19)14(11-18)17(22)23/h9-10,14-15,18-19H,3-8,11H2,1-2H3,(H,20,21)(H,22,23)/t14-,15-/m0/s1 |
| InChI Key | OEBUJDRTQIBBBJ-GJZGRUSLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H28O6 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8526 | 85.26% |
| Caco-2 | - | 0.5713 | 57.13% |
| Blood Brain Barrier | - | 0.5654 | 56.54% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7872 | 78.72% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7190 | 71.90% |
| BSEP inhibitior | - | 0.7290 | 72.90% |
| P-glycoprotein inhibitior | - | 0.8068 | 80.68% |
| P-glycoprotein substrate | - | 0.7938 | 79.38% |
| CYP3A4 substrate | - | 0.5112 | 51.12% |
| CYP2C9 substrate | + | 0.6024 | 60.24% |
| CYP2D6 substrate | - | 0.9063 | 90.63% |
| CYP3A4 inhibition | - | 0.7142 | 71.42% |
| CYP2C9 inhibition | - | 0.8222 | 82.22% |
| CYP2C19 inhibition | - | 0.8976 | 89.76% |
| CYP2D6 inhibition | - | 0.8589 | 85.89% |
| CYP1A2 inhibition | - | 0.7539 | 75.39% |
| CYP2C8 inhibition | - | 0.9478 | 94.78% |
| CYP inhibitory promiscuity | - | 0.9240 | 92.40% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.7586 | 75.86% |
| Eye corrosion | - | 0.9657 | 96.57% |
| Eye irritation | - | 0.8270 | 82.70% |
| Skin irritation | - | 0.7940 | 79.40% |
| Skin corrosion | - | 0.9852 | 98.52% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5131 | 51.31% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8781 | 87.81% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.9184 | 91.84% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7258 | 72.58% |
| Acute Oral Toxicity (c) | III | 0.5717 | 57.17% |
| Estrogen receptor binding | + | 0.7588 | 75.88% |
| Androgen receptor binding | + | 0.6270 | 62.70% |
| Thyroid receptor binding | + | 0.5611 | 56.11% |
| Glucocorticoid receptor binding | + | 0.5826 | 58.26% |
| Aromatase binding | - | 0.6327 | 63.27% |
| PPAR gamma | + | 0.7959 | 79.59% |
| Honey bee toxicity | - | 0.9294 | 92.94% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8045 | 80.45% |
| Fish aquatic toxicity | + | 0.9351 | 93.51% |
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 | 99.61% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.21% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.51% | 97.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.46% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.07% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.27% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.92% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.12% | 94.73% |
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 | 146682716 |
| LOTUS | LTS0145538 |
| wikiData | Q105190176 |