(3S)-13-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(2-carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(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-hydroxytridecanoic acid
| Internal ID | 263a92ee-8764-4bf1-bee6-b88612ad224d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S)-13-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(2-carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(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-hydroxytridecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H93N7O16/c1-30(2)23-38-49(71)58-40(25-32(5)6)52(74)61-47(34(9)10)53(75)59-41(29-46(68)69)51(73)57-39(24-31(3)4)50(72)60-42(26-33(7)8)54(76)77-36(28-43(63)55-37(48(70)56-38)21-22-44(64)65)20-18-16-14-12-11-13-15-17-19-35(62)27-45(66)67/h30-42,47,62H,11-29H2,1-10H3,(H,55,63)(H,56,70)(H,57,73)(H,58,71)(H,59,75)(H,60,72)(H,61,74)(H,64,65)(H,66,67)(H,68,69)/t35-,36+,37-,38-,39+,40+,41-,42-,47-/m0/s1 |
| InChI Key | GMSDQRQCEWWKAW-CDGCQHIKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C54H93N7O16 |
| Molecular Weight | 1096.40 g/mol |
| Exact Mass | 1095.66787990 g/mol |
| Topological Polar Surface Area (TPSA) | 362.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (3S)-13-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(2-carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(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-hydroxytridecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7acf8280-8744-11ee-8c5f-5dc9ab4963db.jpg "2D Structure of (3S)-13-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(2-carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(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-hydroxytridecanoic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.48% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.68% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.08% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.71% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.28% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.71% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.33% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.56% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.09% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.51% | 82.38% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 87.48% | 96.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.96% | 88.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.81% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.72% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.34% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.03% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.50% | 99.23% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.84% | 97.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.73% | 99.35% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.69% | 95.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.55% | 92.32% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.91% | 83.82% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.75% | 94.66% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.55% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.93% | 90.71% |
| CHEMBL4071 | P08311 | Cathepsin G | 82.70% | 94.64% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.61% | 93.18% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.41% | 98.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.37% | 85.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.99% | 90.93% |
| CHEMBL209 | P07477 | Trypsin I | 80.55% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.47% | 93.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.29% | 98.57% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.21% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.14% | 98.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.13% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162883743 |
| LOTUS | LTS0129843 |
| wikiData | Q105012132 |