Palau'amide
| Internal ID | f06bff15-e108-4bdd-962c-7c65b1a61c47 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2R)-butan-2-yl]-24-[(2R,3R)-3-hydroxyoct-7-yn-2-yl]-3,4,10,13,15,21-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | CCC(C)C1C(=O)N(C(C(=O)OC(CC=C(C(=O)OC(C(=O)NC(C(=O)N(C(C(=O)N(CC(=O)N1)C)CC2=CC=CC=C2)C)C)CC(C)C)C)C(C)C(CCCC#C)O)C)C |
| SMILES (Isomeric) | CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)O[C@@H](C/C=C(/C(=O)O[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N(CC(=O)N1)C)CC2=CC=CC=C2)C)C)CC(C)C)\C)[C@H](C)[C@@H](CCCC#C)O)C)C |
| InChI | InChI=1S/C46H69N5O10/c1-13-15-17-22-36(52)31(7)37-24-23-30(6)45(58)61-38(25-28(3)4)41(54)47-32(8)42(55)51(12)35(26-34-20-18-16-19-21-34)43(56)49(10)27-39(53)48-40(29(5)14-2)44(57)50(11)33(9)46(59)60-37/h1,16,18-21,23,28-29,31-33,35-38,40,52H,14-15,17,22,24-27H2,2-12H3,(H,47,54)(H,48,53)/b30-23+/t29-,31-,32+,33+,35-,36-,37+,38-,40+/m1/s1 |
| InChI Key | RPWUMVNDBWYDLU-DRBNVQAHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C46H69N5O10 |
| Molecular Weight | 852.10 g/mol |
| Exact Mass | 851.50444341 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 6.00 |
| CHEBI:66721 |
| (3S,6S,12R,15S,18R,21E,24S)-12-benzyl-6-sec-butyl-24-[(2R,3R)-3-hydroxyoct-7-yn-2-yl]-18-isobutyl-3,4,10,13,15,21-hexamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone |
| Palauamide |
| (3S,6S,12R,15S,18R,21E,24S)-12-benzyl-6-sec-butyl-24-((2R,3R)-3-hydroxyoct-7-yn-2-yl)-18-isobutyl-3,4,10,13,15,21-hexamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone |
| RefChem:169605 |
| (3S,6S,12R,15S,18R,21E,24S)-12-benzyl-6-((2R)-butan-2-yl)-24-((2R,3R)-3-hydroxyoct-7-yn-2-yl)-3,4,10,13,15,21-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone |
| 646505-39-7 |
| Q27135344 |
| 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 | 99.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.03% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.84% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.48% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.38% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.04% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.83% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.80% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.59% | 95.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.44% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.33% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.33% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.23% | 85.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.10% | 96.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.01% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.82% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.88% | 98.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.81% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.61% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.09% | 90.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.18% | 91.71% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 85.24% | 93.85% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 84.60% | 96.42% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.82% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.33% | 99.17% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.86% | 95.34% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.50% | 85.94% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.03% | 94.66% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.74% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.69% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70678859 |
| LOTUS | LTS0222246 |
| wikiData | Q27135344 |