Cystothiazole F
| Internal ID | 5e5fb341-5215-448f-a6a8-fa36967f8981 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | methyl (2E,4R,5S,6E)-7-[2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate |
| SMILES (Canonical) | CC(CO)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)OC)OC)OC |
| SMILES (Isomeric) | C[C@H]([C@H](/C=C/C1=CSC(=N1)C2=CSC(=N2)C(C)CO)OC)/C(=C\C(=O)OC)/OC |
| InChI | InChI=1S/C20H26N2O5S2/c1-12(9-23)19-22-15(11-29-19)20-21-14(10-28-20)6-7-16(25-3)13(2)17(26-4)8-18(24)27-5/h6-8,10-13,16,23H,9H2,1-5H3/b7-6+,17-8+/t12?,13-,16+/m1/s1 |
| InChI Key | NNHQJGYIKGOYDM-OXKNUSSDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H26N2O5S2 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.12831428 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| Methyl (2E,4R,5S,6E)-7-[2-[2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate |
| methyl (2E,4R,5S,6E)-7-(2-(2-(1-hydroxypropan-2-yl)-1,3-thiazol-4-yl)-1,3-thiazol-4-yl)-3,5-dimethoxy-4-methylhepta-2,6-dienoate |
| RefChem:130291 |
| 214215-13-1 |
| SCHEMBL29711220 |
| CHEBI:217004 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9689 | 96.89% |
| Caco-2 | - | 0.7192 | 71.92% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6608 | 66.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8860 | 88.60% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8068 | 80.68% |
| P-glycoprotein inhibitior | - | 0.4345 | 43.45% |
| P-glycoprotein substrate | - | 0.6353 | 63.53% |
| CYP3A4 substrate | + | 0.5681 | 56.81% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8997 | 89.97% |
| CYP3A4 inhibition | - | 0.8886 | 88.86% |
| CYP2C9 inhibition | - | 0.5507 | 55.07% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8951 | 89.51% |
| CYP1A2 inhibition | + | 0.5802 | 58.02% |
| CYP2C8 inhibition | + | 0.5882 | 58.82% |
| CYP inhibitory promiscuity | - | 0.5715 | 57.15% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5376 | 53.76% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9530 | 95.30% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7649 | 76.49% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5321 | 53.21% |
| skin sensitisation | - | 0.8251 | 82.51% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6263 | 62.63% |
| Acute Oral Toxicity (c) | III | 0.5932 | 59.32% |
| Estrogen receptor binding | + | 0.7410 | 74.10% |
| Androgen receptor binding | + | 0.6527 | 65.27% |
| Thyroid receptor binding | + | 0.7044 | 70.44% |
| Glucocorticoid receptor binding | + | 0.6905 | 69.05% |
| Aromatase binding | + | 0.6355 | 63.55% |
| PPAR gamma | + | 0.5526 | 55.26% |
| Honey bee toxicity | - | 0.8627 | 86.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8344 | 83.44% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.21% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.52% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.85% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.27% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.56% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.44% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.35% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.34% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.67% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.07% | 86.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.18% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.02% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.61% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.54% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10503176 |
| LOTUS | LTS0035508 |
| wikiData | Q77500085 |