(3S,13R)-13-[(3S,6R,9S,12S,15R,18S,21S,25S)-3-[(2S)-butan-2-yl]-21-(2-carboxyethyl)-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid
| Internal ID | ab510b48-4967-482a-a535-2ae340b9a5b8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,13R)-13-[(3S,6R,9S,12S,15R,18S,21S,25S)-3-[(2S)-butan-2-yl]-21-(2-carboxyethyl)-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)OC(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O)C(C)CCCCCCCCCC(CC(=O)O)O |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)O[C@@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O)[C@H](C)CCCCCCCCC[C@@H](CC(=O)O)O |
| InChI | InChI=1S/C55H95N7O16/c1-12-34(10)48-55(77)78-42(35(11)20-18-16-14-13-15-17-19-21-36(63)27-45(67)68)29-43(64)56-37(22-23-44(65)66)49(71)57-38(24-30(2)3)50(72)58-39(25-31(4)5)52(74)61-47(33(8)9)54(76)60-41(28-46(69)70)51(73)59-40(26-32(6)7)53(75)62-48/h30-42,47-48,63H,12-29H2,1-11H3,(H,56,64)(H,57,71)(H,58,72)(H,59,73)(H,60,76)(H,61,74)(H,62,75)(H,65,66)(H,67,68)(H,69,70)/t34-,35+,36-,37-,38-,39+,40+,41-,42-,47-,48-/m0/s1 |
| InChI Key | CSJRBDJGUADNET-LWLYRBPCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C55H95N7O16 |
| Molecular Weight | 1110.40 g/mol |
| Exact Mass | 1109.68352997 g/mol |
| Topological Polar Surface Area (TPSA) | 362.00 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of (3S,13R)-13-[(3S,6R,9S,12S,15R,18S,21S,25S)-3-[(2S)-butan-2-yl]-21-(2-carboxyethyl)-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c16b2400-8578-11ee-9693-171eba840dc1.jpg "2D Structure of (3S,13R)-13-[(3S,6R,9S,12S,15R,18S,21S,25S)-3-[(2S)-butan-2-yl]-21-(2-carboxyethyl)-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.03% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.66% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.46% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.84% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.80% | 85.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.17% | 95.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.53% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.90% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.41% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL4071 | P08311 | Cathepsin G | 87.97% | 94.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.74% | 94.66% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.56% | 82.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.07% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.51% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.10% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.84% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.60% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.84% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.83% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.67% | 95.50% |
| CHEMBL209 | P07477 | Trypsin I | 83.48% | 90.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.15% | 98.75% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.56% | 96.11% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.20% | 92.32% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.14% | 98.57% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.60% | 97.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.36% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.31% | 94.73% |
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 | 162880519 |
| LOTUS | LTS0199016 |
| wikiData | Q104969360 |