(4S)-2-[(1S)-1-hydroxy-2-methyl-1-[(4R)-2-[(2E,4R)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-thiazolidin-4-yl]-1,3-thiazolidin-4-yl]propan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
| Internal ID | 2edb6f72-94ac-4fb7-a2a8-d69558ab7609 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (4S)-2-[(1S)-1-hydroxy-2-methyl-1-[(4R)-2-[(2E,4R)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-thiazolidin-4-yl]-1,3-thiazolidin-4-yl]propan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22-23,26H,8-10H2,1-3H3,(H,27,28)/b16-11+/t12-,13+,15+,17?,21+/m0/s1 |
| InChI Key | CARQCAHMXWHUIE-NRMQOZBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H27N3O4S3 |
| Molecular Weight | 481.70 g/mol |
| Exact Mass | 481.11636987 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (4S)-2-[(1S)-1-hydroxy-2-methyl-1-[(4R)-2-[(2E,4R)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-thiazolidin-4-yl]-1,3-thiazolidin-4-yl]propan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3bcafb10-86e4-11ee-a1fa-2b0a11e28f77.jpg "2D Structure of (4S)-2-[(1S)-1-hydroxy-2-methyl-1-[(4R)-2-[(2E,4R)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-thiazolidin-4-yl]-1,3-thiazolidin-4-yl]propan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8371 | 83.71% |
| Caco-2 | - | 0.8365 | 83.65% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6190 | 61.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9242 | 92.42% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6584 | 65.84% |
| P-glycoprotein inhibitior | - | 0.5850 | 58.50% |
| P-glycoprotein substrate | + | 0.6304 | 63.04% |
| CYP3A4 substrate | + | 0.6513 | 65.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.9532 | 95.32% |
| CYP2C9 inhibition | - | 0.6821 | 68.21% |
| CYP2C19 inhibition | - | 0.6201 | 62.01% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.7000 | 70.00% |
| CYP2C8 inhibition | + | 0.5472 | 54.72% |
| CYP inhibitory promiscuity | - | 0.7242 | 72.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5593 | 55.93% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.9546 | 95.46% |
| Skin irritation | - | 0.7510 | 75.10% |
| Skin corrosion | - | 0.9049 | 90.49% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4838 | 48.38% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5073 | 50.73% |
| skin sensitisation | - | 0.7984 | 79.84% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5845 | 58.45% |
| Acute Oral Toxicity (c) | III | 0.5956 | 59.56% |
| Estrogen receptor binding | + | 0.6843 | 68.43% |
| Androgen receptor binding | + | 0.6625 | 66.25% |
| Thyroid receptor binding | + | 0.7216 | 72.16% |
| Glucocorticoid receptor binding | + | 0.6575 | 65.75% |
| Aromatase binding | + | 0.7197 | 71.97% |
| PPAR gamma | + | 0.7218 | 72.18% |
| Honey bee toxicity | - | 0.9040 | 90.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5476 | 54.76% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.55% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.35% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.99% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.63% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.06% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.91% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.60% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.01% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.63% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.42% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.01% | 94.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.50% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.31% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.17% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 5462519 |
| LOTUS | LTS0237709 |
| wikiData | Q8052674 |