Isariotin L
| Internal ID | 873b0cc3-7aa2-4901-a44a-465e440577fa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (E)-12-hydroxy-N-[(2R,3S,5S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H33NO7/c23-13-9-7-5-3-1-2-4-6-8-10-18(26)22-15-14-21(29-20(15)28)17(25)12-11-16(24)19(21)27/h8,10-12,15-16,19-20,23-24,27-28H,1-7,9,13-14H2,(H,22,26)/b10-8+/t15-,16?,19?,20+,21+/m0/s1 |
| InChI Key | DQJCNOUNYPRLKJ-JYODQQALSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H33NO7 |
| Molecular Weight | 411.50 g/mol |
| Exact Mass | 411.22570239 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| (E)-12-hydroxy-N-[(2R,3S,5S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide |
| (E)-12-hydroxy-N-((2R,3S,5S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro(4.5)dec-7-en-3-yl)dodec-2-enamide |
| RefChem:148903 |
| CHEBI:223200 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6757 | 67.57% |
| Caco-2 | - | 0.9197 | 91.97% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7043 | 70.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8505 | 85.05% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7372 | 73.72% |
| P-glycoprotein inhibitior | - | 0.6034 | 60.34% |
| P-glycoprotein substrate | - | 0.6439 | 64.39% |
| CYP3A4 substrate | + | 0.6406 | 64.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8626 | 86.26% |
| CYP3A4 inhibition | - | 0.9789 | 97.89% |
| CYP2C9 inhibition | - | 0.9596 | 95.96% |
| CYP2C19 inhibition | - | 0.9300 | 93.00% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | - | 0.9384 | 93.84% |
| CYP2C8 inhibition | - | 0.7172 | 71.72% |
| CYP inhibitory promiscuity | - | 0.9794 | 97.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6323 | 63.23% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9615 | 96.15% |
| Skin irritation | - | 0.7711 | 77.11% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7554 | 75.54% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5006 | 50.06% |
| skin sensitisation | - | 0.8682 | 86.82% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5293 | 52.93% |
| Acute Oral Toxicity (c) | III | 0.5367 | 53.67% |
| Estrogen receptor binding | + | 0.6787 | 67.87% |
| Androgen receptor binding | - | 0.4930 | 49.30% |
| Thyroid receptor binding | - | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | - | 0.5906 | 59.06% |
| Aromatase binding | - | 0.5259 | 52.59% |
| PPAR gamma | + | 0.6095 | 60.95% |
| Honey bee toxicity | - | 0.9129 | 91.29% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5807 | 58.07% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 98.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.97% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.29% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.99% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.22% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.15% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.17% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.47% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.69% | 91.07% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.60% | 92.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.19% | 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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| There are no matching plants. |
| PubChem | 102452712 |
| LOTUS | LTS0027850 |
| wikiData | Q104986985 |