(3S,6E)-3-hydroxy-1,4-dimethyl-3-[(2S)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione
| Internal ID | fea45828-2385-4030-afbc-5812745582f8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6E)-3-hydroxy-1,4-dimethyl-3-[(2S)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione |
| SMILES (Canonical) | CC(CC1(C(=O)N(C(=CC(C)C(Cl)(Cl)Cl)C(=O)N1C)C)O)C(Cl)(Cl)Cl |
| SMILES (Isomeric) | C[C@@H](C[C@@]1(C(=O)N(/C(=C/[C@H](C)C(Cl)(Cl)Cl)/C(=O)N1C)C)O)C(Cl)(Cl)Cl |
| InChI | InChI=1S/C14H18Cl6N2O3/c1-7(13(15,16)17)5-9-10(23)22(4)12(25,11(24)21(9)3)6-8(2)14(18,19)20/h5,7-8,25H,6H2,1-4H3/b9-5+/t7-,8-,12-/m0/s1 |
| InChI Key | JWHSXBUUGFTVRQ-SXBDQZNJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18Cl6N2O3 |
| Molecular Weight | 475.00 g/mol |
| Exact Mass | 473.941908 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (3S,6E)-3-hydroxy-1,4-dimethyl-3-[(2S)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4e85c3a0-86b3-11ee-9418-fd026ceba9cd.jpg "2D Structure of (3S,6E)-3-hydroxy-1,4-dimethyl-3-[(2S)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 97.32% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.42% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.13% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.77% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.32% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.31% | 83.82% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.93% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.97% | 97.25% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 21775047 |
| LOTUS | LTS0044180 |
| wikiData | Q105136160 |