Cyschalasin A
| Internal ID | 994ffac7-a04c-4299-ad65-3ed51d8bd429 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | N-[2-[[(1S,3R,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,5,18-trioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-3-yl]sulfanyl]ethyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42N2O5S/c1-15(2)11-21-25-18(5)17(4)13-20-12-16(3)7-8-22(32)23(33)14-24(36-10-9-29-19(6)31)26(34)28(20,25)27(35)30-21/h12-13,15,18,20-22,24-25,32H,7-11,14H2,1-6H3,(H,29,31)(H,30,35)/b16-12+/t18-,20+,21+,22-,24-,25+,28+/m1/s1 |
| InChI Key | XEUIJZSFKASMIJ-HBBZWIBTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42N2O5S |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.28144362 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL4537893 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | - | 0.7768 | 77.68% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6621 | 66.21% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8610 | 86.10% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9054 | 90.54% |
| OCT2 inhibitior | - | 0.6541 | 65.41% |
| BSEP inhibitior | + | 0.9280 | 92.80% |
| P-glycoprotein inhibitior | + | 0.7120 | 71.20% |
| P-glycoprotein substrate | + | 0.8005 | 80.05% |
| CYP3A4 substrate | + | 0.6834 | 68.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.8520 | 85.20% |
| CYP2C9 inhibition | - | 0.8358 | 83.58% |
| CYP2C19 inhibition | - | 0.7889 | 78.89% |
| CYP2D6 inhibition | - | 0.9136 | 91.36% |
| CYP1A2 inhibition | - | 0.8450 | 84.50% |
| CYP2C8 inhibition | + | 0.4538 | 45.38% |
| CYP inhibitory promiscuity | - | 0.8404 | 84.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5180 | 51.80% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9614 | 96.14% |
| Skin irritation | - | 0.7266 | 72.66% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.6491 | 64.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5222 | 52.22% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8244 | 82.44% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8567 | 85.67% |
| Acute Oral Toxicity (c) | III | 0.6099 | 60.99% |
| Estrogen receptor binding | + | 0.6803 | 68.03% |
| Androgen receptor binding | + | 0.7479 | 74.79% |
| Thyroid receptor binding | + | 0.6410 | 64.10% |
| Glucocorticoid receptor binding | + | 0.7507 | 75.07% |
| Aromatase binding | + | 0.6784 | 67.84% |
| PPAR gamma | + | 0.7252 | 72.52% |
| Honey bee toxicity | - | 0.7836 | 78.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8929 | 89.29% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.14% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.06% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.92% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.39% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.48% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.25% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.16% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.00% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.76% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.38% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.65% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.33% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.66% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.14% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.89% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.61% | 94.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.12% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.77% | 97.25% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.74% | 96.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.66% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 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 | 145721091 |
| LOTUS | LTS0010418 |
| wikiData | Q105326647 |