7-oxobrefeldin A
| Internal ID | 13c93e1e-77de-4721-a36e-8de108f47d44 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2R,3E,7S,11E,13S)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-12,14-15,18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,14+,15+/m0/s1 |
| InChI Key | IKUWMGOXYQGWPC-TWAINWRDSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H22O4 |
| Molecular Weight | 278.34 g/mol |
| Exact Mass | 278.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 62989-90-6 |
| (1R,2R,3E,7S,11E,13S)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-5,15-dione |
| 7-Oxo-bfa |
| 7-oxobrefeldin A |
| 13-keto-brefeldin A |
| 4H-Cyclopent(f)oxacyclotridecin-4,13(1H)-dione, 6,7,8,9,11a,12,14,14a-octahydro-1-hydroxy-6-methyl-, (1R-(1R*,2E,6S*,10E,11aS*,14aR*))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.6231 | 62.31% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6282 | 62.82% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.6914 | 69.14% |
| P-glycoprotein inhibitior | - | 0.9422 | 94.22% |
| P-glycoprotein substrate | - | 0.8456 | 84.56% |
| CYP3A4 substrate | + | 0.5163 | 51.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8978 | 89.78% |
| CYP3A4 inhibition | - | 0.8793 | 87.93% |
| CYP2C9 inhibition | - | 0.9451 | 94.51% |
| CYP2C19 inhibition | - | 0.9175 | 91.75% |
| CYP2D6 inhibition | - | 0.9630 | 96.30% |
| CYP1A2 inhibition | + | 0.6324 | 63.24% |
| CYP2C8 inhibition | - | 0.9191 | 91.91% |
| CYP inhibitory promiscuity | - | 0.9896 | 98.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6740 | 67.40% |
| Eye corrosion | - | 0.9179 | 91.79% |
| Eye irritation | - | 0.9616 | 96.16% |
| Skin irritation | + | 0.5297 | 52.97% |
| Skin corrosion | - | 0.8961 | 89.61% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6095 | 60.95% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.8100 | 81.00% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5207 | 52.07% |
| Acute Oral Toxicity (c) | III | 0.5932 | 59.32% |
| Estrogen receptor binding | - | 0.7028 | 70.28% |
| Androgen receptor binding | - | 0.7599 | 75.99% |
| Thyroid receptor binding | - | 0.7213 | 72.13% |
| Glucocorticoid receptor binding | + | 0.6130 | 61.30% |
| Aromatase binding | - | 0.8600 | 86.00% |
| PPAR gamma | + | 0.5232 | 52.32% |
| Honey bee toxicity | - | 0.9028 | 90.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9559 | 95.59% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.91% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.53% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.80% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.49% | 86.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.04% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.12% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.04% | 87.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.67% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.14% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.99% | 100.00% |
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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| PubChem | 6441091 |
| LOTUS | LTS0142015 |
| wikiData | Q105114958 |