Toxin Ii (helminthosporium Carbonum)
| Internal ID | 2eb1e7e6-0159-49fb-8aa1-647c2f7fdbd5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 9-methyl-3-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30N4O6/c1-12-18(27)21-10-17(26)23-13(6-3-2-4-8-15(25)16-11-30-16)20(29)24-9-5-7-14(24)19(28)22-12/h12-14,16H,2-11H2,1H3,(H,21,27)(H,22,28)(H,23,26) |
| InChI Key | QFOXNKUWRWEOQL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30N4O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.21653469 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| Toxin Ii (helminthosporium Carbonum) |
| SCHEMBL9754027 |
| DTXSID20910197 |
| Cyclo(alanylglycyl-8-oxiranyl-8-oxo-2-aminooctanoylprolyl) |
| 1,4,7-Trihydroxy-3-methyl-9-[6-(oxiran-2-yl)-6-oxohexyl]-6,9,12,13,14,14a-hexahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-10(3H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8453 | 84.53% |
| Caco-2 | - | 0.8002 | 80.02% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4147 | 41.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8528 | 85.28% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6091 | 60.91% |
| P-glycoprotein inhibitior | - | 0.5462 | 54.62% |
| P-glycoprotein substrate | + | 0.7921 | 79.21% |
| CYP3A4 substrate | + | 0.6418 | 64.18% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.9025 | 90.25% |
| CYP2C9 inhibition | - | 0.8934 | 89.34% |
| CYP2C19 inhibition | - | 0.8180 | 81.80% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.9127 | 91.27% |
| CYP2C8 inhibition | - | 0.6000 | 60.00% |
| CYP inhibitory promiscuity | - | 0.9641 | 96.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5434 | 54.34% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9444 | 94.44% |
| Skin irritation | - | 0.7657 | 76.57% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4272 | 42.72% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | - | 0.8899 | 88.99% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6300 | 63.00% |
| Acute Oral Toxicity (c) | III | 0.5698 | 56.98% |
| Estrogen receptor binding | - | 0.6250 | 62.50% |
| Androgen receptor binding | - | 0.5562 | 55.62% |
| Thyroid receptor binding | - | 0.5222 | 52.22% |
| Glucocorticoid receptor binding | - | 0.5398 | 53.98% |
| Aromatase binding | - | 0.5085 | 50.85% |
| PPAR gamma | - | 0.5836 | 58.36% |
| Honey bee toxicity | - | 0.8996 | 89.96% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5724 | 57.24% |
| Fish aquatic toxicity | - | 0.8744 | 87.44% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.04% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 97.88% | 95.92% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.67% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.97% | 90.08% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.31% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.28% | 85.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.31% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.04% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.80% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.50% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.39% | 96.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.79% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.52% | 99.23% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.58% | 92.12% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.23% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.74% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.69% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.31% | 91.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.71% | 97.64% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.47% | 94.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.78% | 95.93% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.71% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.52% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.93% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.56% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.26% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 184770 |
| LOTUS | LTS0115828 |
| wikiData | Q82879965 |