(2R)-2-amino-3-[(2S)-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoic acid
| Internal ID | a77ccd1f-8edd-47a9-bff4-596a790c1c23 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Cysteine and derivatives |
| IUPAC Name | (2R)-2-amino-3-[(2S)-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H70N2O10S/c1-26-8-6-10-36-42(20-27(2)29(4)23-47-36)15-11-30(35(48)25-58-24-34(46)40(50)51)19-33(42)38-39-37(49)28(3)21-44(55-38,56-39)22-32-9-7-13-43(53-32)16-17-45(57-43)41(5,52)14-12-31(18-26)54-45/h19,27-29,31-35,37-39,48-49,52H,1,6-18,20-25,46H2,2-5H3,(H,50,51)/t27-,28+,29-,31-,32+,33+,34-,35+,37+,38-,39+,41+,42+,43+,44+,45+/m0/s1 |
| InChI Key | USRUBHGWNUYOFR-MFRLBGOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H70N2O10S |
| Molecular Weight | 831.10 g/mol |
| Exact Mass | 830.47511761 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (2R)-2-amino-3-[(2S)-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/de3863a0-845b-11ee-b17c-6f1ca24157d3.jpg "2D Structure of (2R)-2-amino-3-[(2S)-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]-2-hydroxyethyl]sulfanylpropanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.07% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.52% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.31% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.30% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.82% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.79% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.41% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.17% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.78% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.64% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.48% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.31% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.22% | 90.17% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.36% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.33% | 95.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.02% | 98.46% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.37% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.81% | 97.53% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.30% | 98.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.07% | 89.00% |
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 | 23247207 |
| LOTUS | LTS0233426 |
| wikiData | Q105278493 |