2-[(4S,10S,13S,23R,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonazatetracyclo[28.2.1.117,20.06,10]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide
| Internal ID | 9bc65937-4136-4ade-94f8-70512b888376 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[(4S,10S,13S,23R,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonazatetracyclo[28.2.1.117,20.06,10]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H64N10O10S2/c1-7-24(6)36-42(64)47-27(15-22(2)3)37(59)49-29(17-25-10-12-26(57)13-11-25)44-52-32(20-67-44)39(61)50-30(18-35(46)58)45(65)55-14-8-9-34(55)41(63)51-31(19-56)38(60)48-28(16-23(4)5)43-53-33(21-66-43)40(62)54-36/h10-13,20,22-24,27-31,33-34,36,56-57H,7-9,14-19,21H2,1-6H3,(H2,46,58)(H,47,64)(H,48,60)(H,49,59)(H,50,61)(H,51,63)(H,54,62)/t24-,27-,28?,29-,30-,31-,33?,34-,36+/m0/s1 |
| InChI Key | GDDNCLFCDXEDQH-GCAKBHEESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C45H64N10O10S2 |
| Molecular Weight | 969.20 g/mol |
| Exact Mass | 968.42483062 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 2-[(4S,10S,13S,23R,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonazatetracyclo[28.2.1.117,20.06,10]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/cycloasn-pro-ser-unk-d-aile-leu-unk.jpg "2D Structure of 2-[(4S,10S,13S,23R,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonazatetracyclo[28.2.1.117,20.06,10]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide")
| 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 | 99.59% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.07% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.55% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.59% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.80% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.82% | 93.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.76% | 82.38% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 93.69% | 96.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.75% | 93.03% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.50% | 97.64% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.59% | 92.97% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 91.36% | 96.76% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.22% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.86% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.65% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.55% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.74% | 90.71% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 89.69% | 80.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.54% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.83% | 95.89% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 88.82% | 94.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.53% | 91.11% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 85.72% | 88.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.97% | 98.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.81% | 100.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 84.27% | 94.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.05% | 82.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.90% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.83% | 90.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.52% | 97.53% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 83.23% | 99.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.69% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.17% | 94.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.13% | 93.65% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.96% | 99.18% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.01% | 83.10% |
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 | 155802059 |
| LOTUS | LTS0074666 |
| wikiData | Q104203248 |