2-[1-hydroxy-1-[2-[2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
| Internal ID | 2fa5c413-5bf5-49a7-9315-5eaf4c37f580 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-[1-hydroxy-1-[2-[2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H39N3O4S3/c1-6-7-8-10-16-11-9-12-19(31)20(16)22-28-17(13-35-22)23-30(5)18(14-36-23)21(32)26(2,3)24-29-27(4,15-37-24)25(33)34/h9,11-12,17-18,21,23,31-32H,6-8,10,13-15H2,1-5H3,(H,33,34) |
| InChI Key | GGWOUCUSNYVHOC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H39N3O4S3 |
| Molecular Weight | 565.80 g/mol |
| Exact Mass | 565.21027025 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[1-hydroxy-1-[2-[2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6474df40-8227-11ee-aad7-97298e1ea081.jpg "2D Structure of 2-[1-hydroxy-1-[2-[2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7522 | 75.22% |
| Caco-2 | - | 0.7505 | 75.05% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6240 | 62.40% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9487 | 94.87% |
| P-glycoprotein inhibitior | + | 0.7029 | 70.29% |
| P-glycoprotein substrate | + | 0.7112 | 71.12% |
| CYP3A4 substrate | + | 0.6986 | 69.86% |
| CYP2C9 substrate | - | 0.8069 | 80.69% |
| CYP2D6 substrate | - | 0.8525 | 85.25% |
| CYP3A4 inhibition | + | 0.5842 | 58.42% |
| CYP2C9 inhibition | - | 0.7553 | 75.53% |
| CYP2C19 inhibition | - | 0.6437 | 64.37% |
| CYP2D6 inhibition | - | 0.8564 | 85.64% |
| CYP1A2 inhibition | - | 0.7710 | 77.10% |
| CYP2C8 inhibition | + | 0.6409 | 64.09% |
| CYP inhibitory promiscuity | - | 0.6842 | 68.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6559 | 65.59% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9366 | 93.66% |
| Skin irritation | - | 0.7693 | 76.93% |
| Skin corrosion | - | 0.9157 | 91.57% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4522 | 45.22% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8185 | 81.85% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6818 | 68.18% |
| Acute Oral Toxicity (c) | III | 0.5878 | 58.78% |
| Estrogen receptor binding | + | 0.6649 | 66.49% |
| Androgen receptor binding | + | 0.6581 | 65.81% |
| Thyroid receptor binding | + | 0.6090 | 60.90% |
| Glucocorticoid receptor binding | + | 0.6966 | 69.66% |
| Aromatase binding | + | 0.7325 | 73.25% |
| PPAR gamma | + | 0.5635 | 56.35% |
| Honey bee toxicity | - | 0.8937 | 89.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5540 | 55.40% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 98.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.75% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.05% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.57% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 92.97% | 96.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.92% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.40% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.17% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 89.72% | 89.76% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.97% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.86% | 93.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.73% | 96.37% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.37% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.66% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.17% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.05% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.05% | 94.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.75% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.75% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.26% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135431043 |
| LOTUS | LTS0149076 |
| wikiData | Q75063890 |