Toxin III (Helminthosporium carbonum)
| Internal ID | eb2e4d8a-6cea-462f-a2f9-b7d35e5431db |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 13-hydroxy-6,9-dimethyl-3-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)N2CCC(C2C(=O)NC(C(=O)N1)C)O)CCCCCC(=O)C3CO3 |
| SMILES (Isomeric) | CC1C(=O)NC(C(=O)N2CCC(C2C(=O)NC(C(=O)N1)C)O)CCCCCC(=O)C3CO3 |
| InChI | InChI=1S/C21H32N4O7/c1-11-18(28)22-12(2)19(29)24-13(6-4-3-5-7-14(26)16-10-32-16)21(31)25-9-8-15(27)17(25)20(30)23-11/h11-13,15-17,27H,3-10H2,1-2H3,(H,22,28)(H,23,30)(H,24,29) |
| InChI Key | NZFQDHZWYOBUCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32N4O7 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.22709937 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| 106894-13-7 |
| Cyclo(alanylalanyl-8-oxiranyl-8-oxo-2-aminooctanoyl-trans-3-hydroxyprolyl) |
| RefChem:385667 |
| SCHEMBL9753727 |
| DTXSID30910168 |
| 1,4,7,14-Tetrahydroxy-3,6-dimethyl-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 | + | 0.5679 | 56.79% |
| Caco-2 | - | 0.8262 | 82.62% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5128 | 51.28% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8534 | 85.34% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6877 | 68.77% |
| P-glycoprotein inhibitior | - | 0.5243 | 52.43% |
| P-glycoprotein substrate | + | 0.7350 | 73.50% |
| CYP3A4 substrate | + | 0.6443 | 64.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8223 | 82.23% |
| CYP3A4 inhibition | - | 0.9471 | 94.71% |
| CYP2C9 inhibition | - | 0.9266 | 92.66% |
| CYP2C19 inhibition | - | 0.8940 | 89.40% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.9339 | 93.39% |
| CYP2C8 inhibition | - | 0.7944 | 79.44% |
| CYP inhibitory promiscuity | - | 0.9841 | 98.41% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5519 | 55.19% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9508 | 95.08% |
| Skin irritation | - | 0.7657 | 76.57% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5866 | 58.66% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5076 | 50.76% |
| skin sensitisation | - | 0.8817 | 88.17% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6297 | 62.97% |
| Acute Oral Toxicity (c) | III | 0.5371 | 53.71% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5214 | 52.14% |
| Glucocorticoid receptor binding | - | 0.4772 | 47.72% |
| Aromatase binding | - | 0.6039 | 60.39% |
| PPAR gamma | - | 0.5072 | 50.72% |
| Honey bee toxicity | - | 0.9053 | 90.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8763 | 87.63% |
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 | 98.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 97.70% | 95.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.81% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.17% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.86% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.25% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.72% | 97.09% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 82.67% | 85.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.09% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.50% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.44% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.12% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.27% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.01% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 181389 |
| LOTUS | LTS0271068 |
| wikiData | Q82879937 |