Brefeldin A formylate
| Internal ID | a1293d99-03a8-447a-87c1-a7acb335275b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,3Z,7S,11Z,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] formate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O5/c1-12-5-3-2-4-6-13-9-14(21-11-18)10-15(13)16(19)7-8-17(20)22-12/h4,6-8,11-16,19H,2-3,5,9-10H2,1H3/b6-4-,8-7-/t12-,13+,14-,15+,16+/m0/s1 |
| InChI Key | FYSPUNXLASVJRH-MILRXXLOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | + | 0.5169 | 51.69% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6641 | 66.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | - | 0.5070 | 50.70% |
| P-glycoprotein inhibitior | - | 0.8462 | 84.62% |
| P-glycoprotein substrate | - | 0.7694 | 76.94% |
| CYP3A4 substrate | + | 0.6094 | 60.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9037 | 90.37% |
| CYP3A4 inhibition | - | 0.8495 | 84.95% |
| CYP2C9 inhibition | - | 0.9256 | 92.56% |
| CYP2C19 inhibition | - | 0.8743 | 87.43% |
| CYP2D6 inhibition | - | 0.9585 | 95.85% |
| CYP1A2 inhibition | + | 0.6546 | 65.46% |
| CYP2C8 inhibition | - | 0.7659 | 76.59% |
| CYP inhibitory promiscuity | - | 0.9780 | 97.80% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6686 | 66.86% |
| Eye corrosion | - | 0.9301 | 93.01% |
| Eye irritation | - | 0.9728 | 97.28% |
| Skin irritation | - | 0.5450 | 54.50% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.6508 | 65.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5898 | 58.98% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8310 | 83.10% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6173 | 61.73% |
| Acute Oral Toxicity (c) | III | 0.5638 | 56.38% |
| Estrogen receptor binding | + | 0.5516 | 55.16% |
| Androgen receptor binding | - | 0.7052 | 70.52% |
| Thyroid receptor binding | - | 0.6129 | 61.29% |
| Glucocorticoid receptor binding | + | 0.6998 | 69.98% |
| Aromatase binding | - | 0.6147 | 61.47% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8133 | 81.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9617 | 96.17% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.01% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.32% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.50% | 87.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.19% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.86% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.80% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.25% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.97% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.73% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587015 |
| LOTUS | LTS0176717 |
| wikiData | Q77519561 |