4,18-Di(butan-2-yl)-21-(1-hydroxyethyl)-11,24-di(propan-2-yl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone
| Internal ID | bedb826a-1471-41d0-b210-9e0fac1c230d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 4,18-di(butan-2-yl)-21-(1-hydroxyethyl)-11,24-di(propan-2-yl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(C2=NC(=CS2)C(=O)NC(C3=NC(CO3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C(C)C)C(C)CC)C(C)C)C(C)O |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC(C(=O)NC(C2=NC(=CS2)C(=O)NC(C3=NC(CO3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C(C)C)C(C)CC)C(C)C)C(C)O |
| InChI | InChI=1S/C35H52N8O7S2/c1-10-17(7)25-31(48)43-27(19(9)44)32(49)40-24(16(5)6)35-38-22(14-52-35)30(47)42-26(18(8)11-2)33-36-20(12-50-33)28(45)39-23(15(3)4)34-37-21(13-51-34)29(46)41-25/h13-20,23-27,44H,10-12H2,1-9H3,(H,39,45)(H,40,49)(H,41,46)(H,42,47)(H,43,48) |
| InChI Key | IDVHGGNALVXVOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52N8O7S2 |
| Molecular Weight | 761.00 g/mol |
| Exact Mass | 760.34003837 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of 4,18-Di(butan-2-yl)-21-(1-hydroxyethyl)-11,24-di(propan-2-yl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/3aeebda0-883a-11ee-be16-c963662f8602.jpg "2D Structure of 4,18-Di(butan-2-yl)-21-(1-hydroxyethyl)-11,24-di(propan-2-yl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone")
| 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 | 96.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.16% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.23% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.41% | 97.79% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.38% | 98.05% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.21% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.89% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.47% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.10% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.81% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.59% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.90% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.16% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.59% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.27% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.87% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.21% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.92% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.16% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.82% | 96.90% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.46% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.34% | 89.34% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.23% | 98.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.89% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.87% | 90.17% |
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 | 73837030 |
| LOTUS | LTS0032655 |
| wikiData | Q105111561 |