Salimyxin B
| Internal ID | ae84c160-3440-4bd6-8273-35d40390cbb5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3aS,5aR,6R,8aR)-3a-hydroxy-6-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O4/c1-13(6-7-14(2)19(3,4)23)15-8-9-16-17-12-18(22)25-21(17,24)11-10-20(15,16)5/h6-7,12-16,23-24H,8-11H2,1-5H3/b7-6+/t13-,14+,15-,16+,20-,21+/m1/s1 |
| InChI Key | SHUNDKCHHXBLQQ-FVAQLPKLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.5617 | 56.17% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7767 | 77.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8676 | 86.76% |
| OATP1B3 inhibitior | + | 0.9101 | 91.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6869 | 68.69% |
| P-glycoprotein substrate | - | 0.6473 | 64.73% |
| CYP3A4 substrate | + | 0.6337 | 63.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8962 | 89.62% |
| CYP3A4 inhibition | - | 0.6930 | 69.30% |
| CYP2C9 inhibition | - | 0.8385 | 83.85% |
| CYP2C19 inhibition | - | 0.8764 | 87.64% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.5731 | 57.31% |
| CYP2C8 inhibition | - | 0.7619 | 76.19% |
| CYP inhibitory promiscuity | - | 0.9079 | 90.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5189 | 51.89% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9776 | 97.76% |
| Skin irritation | + | 0.6422 | 64.22% |
| Skin corrosion | - | 0.9162 | 91.62% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7258 | 72.58% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.7229 | 72.29% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7564 | 75.64% |
| Acute Oral Toxicity (c) | I | 0.5709 | 57.09% |
| Estrogen receptor binding | + | 0.8209 | 82.09% |
| Androgen receptor binding | + | 0.6547 | 65.47% |
| Thyroid receptor binding | + | 0.7785 | 77.85% |
| Glucocorticoid receptor binding | + | 0.6630 | 66.30% |
| Aromatase binding | - | 0.5144 | 51.44% |
| PPAR gamma | + | 0.6150 | 61.50% |
| Honey bee toxicity | - | 0.8565 | 85.65% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.70% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.37% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.02% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.95% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.96% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.19% | 89.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.18% | 92.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.60% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.06% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.60% | 96.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.80% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.73% | 96.77% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.19% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.47% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.23% | 96.38% |
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 | 72163794 |
| LOTUS | LTS0274386 |
| wikiData | Q77374484 |