[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-6-oxo-N-sulfooxyoctanimidothioate
Internal ID | 843d1d71-fc83-4978-99ed-cd345347b44c |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates |
IUPAC Name | [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-6-oxo-N-sulfooxyoctanimidothioate |
SMILES (Canonical) | CCC(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O |
SMILES (Isomeric) | CCC(=O)CCCC/C(=N\OS(=O)(=O)O)/S[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O |
InChI | InChI=1S/C14H25NO10S2/c1-2-8(17)5-3-4-6-10(15-25-27(21,22)23)26-14-13(20)12(19)11(18)9(7-16)24-14/h9,11-14,16,18-20H,2-7H2,1H3,(H,21,22,23)/b15-10+/t9-,11-,12-,13-,14-/m1/s1 |
InChI Key | LBZRCKIKOXEMOE-BHGVCADWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C14H25NO10S2 |
Molecular Weight | 431.50 g/mol |
Exact Mass | 431.09198834 g/mol |
Topological Polar Surface Area (TPSA) | 217.00 Ų |
XlogP | -1.00 |
There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-6-oxo-N-sulfooxyoctanimidothioate 2D Structure of [(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-6-oxo-N-sulfooxyoctanimidothioate](https://plantaedb.com/storage/docs/compounds/2023/11/d7c4de80-866b-11ee-a592-bbeadaf86838.jpg)
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.32% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.16% | 83.57% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.00% | 96.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.42% | 99.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.70% | 91.11% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.57% | 97.21% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.93% | 94.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.64% | 92.50% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.62% | 86.92% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.94% | 94.73% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.64% | 96.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.42% | 95.89% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.77% | 82.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.87% | 95.56% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.39% | 92.32% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.57% | 91.19% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.19% | 95.50% |
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.
Capparis spinosa |
PubChem | 154496047 |
LOTUS | LTS0072692 |
wikiData | Q105149710 |