Fusariumin C
| Internal ID | 2e088421-20ea-4e17-a28a-c9ad36eb7e68 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-[(Z)-5,6-dimethyloct-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O3/c1-6-13(2)14(3)7-8-15(4)16-9-10-17-19(20(23)24)18(22)11-12-21(16,17)5/h7-8,13-16H,6,9-12H2,1-5H3,(H,23,24)/b8-7- |
| InChI Key | UHDMGCKOCXTNIT-FPLPWBNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.7534 | 75.34% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6987 | 69.87% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8263 | 82.63% |
| OATP1B3 inhibitior | + | 0.9721 | 97.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8189 | 81.89% |
| P-glycoprotein inhibitior | - | 0.5507 | 55.07% |
| P-glycoprotein substrate | - | 0.8353 | 83.53% |
| CYP3A4 substrate | + | 0.5600 | 56.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9133 | 91.33% |
| CYP3A4 inhibition | - | 0.7369 | 73.69% |
| CYP2C9 inhibition | - | 0.8992 | 89.92% |
| CYP2C19 inhibition | - | 0.8362 | 83.62% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.7327 | 73.27% |
| CYP2C8 inhibition | - | 0.8287 | 82.87% |
| CYP inhibitory promiscuity | - | 0.8627 | 86.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5349 | 53.49% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9441 | 94.41% |
| Skin irritation | + | 0.7381 | 73.81% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6066 | 60.66% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6238 | 62.38% |
| skin sensitisation | - | 0.6904 | 69.04% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6702 | 67.02% |
| Acute Oral Toxicity (c) | III | 0.5218 | 52.18% |
| Estrogen receptor binding | - | 0.6455 | 64.55% |
| Androgen receptor binding | - | 0.5549 | 55.49% |
| Thyroid receptor binding | + | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | - | 0.6041 | 60.41% |
| Aromatase binding | - | 0.6127 | 61.27% |
| PPAR gamma | + | 0.6614 | 66.14% |
| Honey bee toxicity | - | 0.9291 | 92.91% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 97.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.27% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.19% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.14% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.08% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.56% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.40% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.31% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.92% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.17% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683332 |
| LOTUS | LTS0058598 |
| wikiData | Q105272722 |