Emericellamide A
| Internal ID | ba854fbd-c7ad-4dde-a45c-ded08d4b97f5 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H55N5O7/c1-10-11-12-13-14-19(6)26-20(7)27(38)32-16-24(37)36-25(18(4)5)30(41)35-23(15-17(2)3)29(40)33-21(8)28(39)34-22(9)31(42)43-26/h17-23,25-26H,10-16H2,1-9H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t19-,20+,21-,22-,23-,25-,26+/m0/s1 |
| InChI Key | QURRTAYEASAREY-OOVPVTRWSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C31H55N5O7 |
| Molecular Weight | 609.80 g/mol |
| Exact Mass | 609.41014911 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 4.90 |
| CHEBI:64373 |
| (3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone |
| (3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-((2S)-octan-2-yl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone |
| RefChem:136628 |
| (3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-((2S)-octan-2-yl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| CHEMBL225269 |
| Q27133243 |
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.81% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.70% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.34% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.60% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 94.72% | 98.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.51% | 97.79% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.02% | 94.66% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.99% | 90.24% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.69% | 92.12% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.57% | 88.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.97% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.66% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.56% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.52% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.94% | 91.81% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.90% | 93.10% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.86% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.82% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.23% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.03% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.39% | 94.45% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.75% | 96.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.45% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.38% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.53% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.52% | 96.90% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.38% | 98.59% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.33% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.09% | 96.47% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.11% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.07% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.70% | 93.99% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.66% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.84% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.74% | 91.71% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.73% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.54% | 93.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.22% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.87% | 93.31% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.78% | 89.34% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.65% | 92.97% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 80.53% | 92.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.26% | 86.00% |
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 | 16216151 |
| LOTUS | LTS0079254 |
| wikiData | Q27133243 |