(3S,6S,15S,18S,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone
| Internal ID | 096a748c-a7d3-4257-90dd-87778f447ae3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,15S,18S,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H92N6O13/c1-17-34(7)48-52(68)59(15)46(32(3)4)51(67)56(12)42(31-72-16)50(66)60-28-20-23-40(60)49(65)58(14)47(33(5)6)53(69)61-29-21-24-41(61)55(71)74-39(18-2)22-19-25-43(62)37(10)54(70)73-38(11)35(8)26-27-36(9)44(63)30-45(64)57(48)13/h27,32-35,37-43,46-48,62H,17-26,28-31H2,1-16H3/t34-,35-,37+,38+,39+,40-,41-,42?,43+,46-,47-,48-/m0/s1 |
| InChI Key | RLWWDHNEFWYSBR-MDMPVONSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H92N6O13 |
| Molecular Weight | 1045.40 g/mol |
| Exact Mass | 1044.67223701 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of (3S,6S,15S,18S,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone](https://plantaedb.com/storage/docs/compounds/2023/11/c9d3c5e0-85e0-11ee-9611-df9fff700a88.jpg "2D Structure of (3S,6S,15S,18S,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetracont-23-ene-2,5,11,14,17,20,22,29,37-nonone")
| 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 | 99.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.44% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.03% | 82.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.92% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.67% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.66% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.44% | 90.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.12% | 96.43% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.95% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.08% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.94% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.86% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.96% | 99.23% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.44% | 99.18% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.79% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.69% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.28% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.89% | 96.47% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.05% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.86% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.38% | 93.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.96% | 97.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.88% | 97.14% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.29% | 86.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.72% | 98.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.07% | 94.00% |
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 | 101001301 |
| LOTUS | LTS0040522 |
| wikiData | Q105240573 |