5-Dehydrofumagillol
| Internal ID | a76a6a37-58fb-4275-97cf-ce27f9b783f2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (3R,4S,5S)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,12-14H,6-9H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1 |
| InChI Key | RKYFKXLMWVUYJY-SUJAAXHWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H24O4 |
| Molecular Weight | 280.36 g/mol |
| Exact Mass | 280.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 51.40 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 6-oxo-6-deoxyfumagillol |
| SCHEMBL7797025 |
| CHEBI:193165 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | + | 0.8276 | 82.76% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8339 | 83.39% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8909 | 89.09% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5588 | 55.88% |
| P-glycoprotein inhibitior | - | 0.7303 | 73.03% |
| P-glycoprotein substrate | - | 0.8151 | 81.51% |
| CYP3A4 substrate | + | 0.6167 | 61.67% |
| CYP2C9 substrate | - | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.8021 | 80.21% |
| CYP3A4 inhibition | - | 0.9142 | 91.42% |
| CYP2C9 inhibition | - | 0.8389 | 83.89% |
| CYP2C19 inhibition | - | 0.8109 | 81.09% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.7835 | 78.35% |
| CYP2C8 inhibition | - | 0.8605 | 86.05% |
| CYP inhibitory promiscuity | - | 0.8671 | 86.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6315 | 63.15% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.8781 | 87.81% |
| Skin irritation | - | 0.7087 | 70.87% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5474 | 54.74% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5578 | 55.78% |
| skin sensitisation | - | 0.6418 | 64.18% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7846 | 78.46% |
| Acute Oral Toxicity (c) | III | 0.5395 | 53.95% |
| Estrogen receptor binding | + | 0.6979 | 69.79% |
| Androgen receptor binding | - | 0.4822 | 48.22% |
| Thyroid receptor binding | + | 0.5870 | 58.70% |
| Glucocorticoid receptor binding | + | 0.5708 | 57.08% |
| Aromatase binding | - | 0.6493 | 64.93% |
| PPAR gamma | + | 0.5382 | 53.82% |
| Honey bee toxicity | - | 0.7266 | 72.66% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8959 | 89.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.78% | 83.82% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 92.35% | 97.28% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.69% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.56% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.35% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.55% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.27% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.06% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.47% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.57% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.83% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.72% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.61% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.90% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3001249 |
| LOTUS | LTS0208842 |
| wikiData | Q77281269 |