methyl N-[8-(4-hexa-2,5-dienyl-1,3-thiazol-2-yl)-7-hydroxy-8-methyl-3-methylidenenon-4-enyl]carbamate
| Internal ID | 7c514325-2571-4dcf-89cf-e5528695bd08 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | methyl N-[8-(4-hexa-2,5-dienyl-1,3-thiazol-2-yl)-7-hydroxy-8-methyl-3-methylidenenon-4-enyl]carbamate |
| SMILES (Canonical) | CC(C)(C1=NC(=CS1)CC=CCC=C)C(CC=CC(=C)CCNC(=O)OC)O |
| SMILES (Isomeric) | CC(C)(C1=NC(=CS1)CC=CCC=C)C(CC=CC(=C)CCNC(=O)OC)O |
| InChI | InChI=1S/C22H32N2O3S/c1-6-7-8-9-12-18-16-28-20(24-18)22(3,4)19(25)13-10-11-17(2)14-15-23-21(26)27-5/h6,8-11,16,19,25H,1-2,7,12-15H2,3-5H3,(H,23,26) |
| InChI Key | WOVFSYAJXQSJES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32N2O3S |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.21336406 g/mol |
| Topological Polar Surface Area (TPSA) | 99.70 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of methyl N-[8-(4-hexa-2,5-dienyl-1,3-thiazol-2-yl)-7-hydroxy-8-methyl-3-methylidenenon-4-enyl]carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/a2675da0-8542-11ee-a4b9-935cbdebc89a.jpg "2D Structure of methyl N-[8-(4-hexa-2,5-dienyl-1,3-thiazol-2-yl)-7-hydroxy-8-methyl-3-methylidenenon-4-enyl]carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9536 | 95.36% |
| Caco-2 | - | 0.8024 | 80.24% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7050 | 70.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7621 | 76.21% |
| P-glycoprotein inhibitior | - | 0.4764 | 47.64% |
| P-glycoprotein substrate | + | 0.5888 | 58.88% |
| CYP3A4 substrate | + | 0.6306 | 63.06% |
| CYP2C9 substrate | - | 0.6189 | 61.89% |
| CYP2D6 substrate | - | 0.8110 | 81.10% |
| CYP3A4 inhibition | - | 0.6503 | 65.03% |
| CYP2C9 inhibition | - | 0.7159 | 71.59% |
| CYP2C19 inhibition | - | 0.6302 | 63.02% |
| CYP2D6 inhibition | - | 0.8498 | 84.98% |
| CYP1A2 inhibition | - | 0.6492 | 64.92% |
| CYP2C8 inhibition | + | 0.5237 | 52.37% |
| CYP inhibitory promiscuity | - | 0.6787 | 67.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5619 | 56.19% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9749 | 97.49% |
| Skin irritation | - | 0.7580 | 75.80% |
| Skin corrosion | - | 0.9127 | 91.27% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4571 | 45.71% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5648 | 56.48% |
| skin sensitisation | - | 0.7957 | 79.57% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8713 | 87.13% |
| Acute Oral Toxicity (c) | III | 0.5163 | 51.63% |
| Estrogen receptor binding | + | 0.6446 | 64.46% |
| Androgen receptor binding | - | 0.5447 | 54.47% |
| Thyroid receptor binding | + | 0.6305 | 63.05% |
| Glucocorticoid receptor binding | + | 0.5472 | 54.72% |
| Aromatase binding | + | 0.6265 | 62.65% |
| PPAR gamma | + | 0.6256 | 62.56% |
| Honey bee toxicity | - | 0.7470 | 74.70% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9237 | 92.37% |
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 | 95.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.14% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.71% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.53% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.56% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.33% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.99% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.45% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.46% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.42% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.41% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.39% | 91.07% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.32% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.54% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.53% | 97.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.34% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.07% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.01% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.98% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 372512 |
| LOTUS | LTS0231232 |
| wikiData | Q105309712 |