(3S,6S,12R,15S,18R,21Z,24S,25S,26S)-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-12-(2-methylpropyl)-26-[(Z)-pent-2-en-2-yl]-6,15-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
| Internal ID | d842d724-2c86-4083-9147-8bb100393107 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,12R,15S,18R,21Z,24S,25S,26S)-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-12-(2-methylpropyl)-26-[(Z)-pent-2-en-2-yl]-6,15-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H75N5O10/c1-17-19-28(10)37-30(12)33(50)21-20-29(11)43(56)59-38(27(9)18-2)39(52)46-36(26(7)8)42(55)49(16)32(22-24(3)4)40(53)47(14)23-34(51)45-35(25(5)6)41(54)48(15)31(13)44(57)58-37/h19-20,24-27,30-33,35-38,50H,17-18,21-23H2,1-16H3,(H,45,51)(H,46,52)/b28-19-,29-20-/t27-,30-,31-,32+,33-,35-,36-,37+,38+/m0/s1 |
| InChI Key | XCPGQUJQUPDEFX-YWIOOLKYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H75N5O10 |
| Molecular Weight | 834.10 g/mol |
| Exact Mass | 833.55139361 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of (3S,6S,12R,15S,18R,21Z,24S,25S,26S)-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-12-(2-methylpropyl)-26-[(Z)-pent-2-en-2-yl]-6,15-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone](https://plantaedb.com/storage/docs/compounds/2023/11/5da90380-8584-11ee-b629-f524ac765ab0.jpg "2D Structure of (3S,6S,12R,15S,18R,21Z,24S,25S,26S)-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-12-(2-methylpropyl)-26-[(Z)-pent-2-en-2-yl]-6,15-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone")
| 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 | 98.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.92% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.25% | 95.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 95.22% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.55% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.57% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.71% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.72% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.62% | 88.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.35% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.17% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.99% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.78% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.36% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.30% | 94.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.14% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.13% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.77% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.63% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.59% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.48% | 93.99% |
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 | 101999231 |
| LOTUS | LTS0136366 |
| wikiData | Q105325301 |