3-[9-(Carboxymethyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
| Internal ID | 9ade9202-8cc6-4e84-b7d3-c0582ddaff02 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[9-(carboxymethyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)CC(C)C)CC(=O)O)CC(C)C)CC(C)C)CC(C)C)CCC(=O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)CC(C)C)CC(=O)O)CC(C)C)CC(C)C)CC(C)C)CCC(=O)O |
| InChI | InChI=1S/C54H95N7O13/c1-12-13-14-15-16-17-18-19-20-21-22-23-37-30-44(62)55-38(24-25-45(63)64)48(67)56-39(26-32(2)3)49(68)57-40(27-33(4)5)50(69)58-41(28-34(6)7)51(70)60-43(31-46(65)66)52(71)59-42(29-35(8)9)53(72)61-47(36(10)11)54(73)74-37/h32-43,47H,12-31H2,1-11H3,(H,55,62)(H,56,67)(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,72)(H,63,64)(H,65,66) |
| InChI Key | JXQMRYDMEYOLDL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H95N7O13 |
| Molecular Weight | 1050.40 g/mol |
| Exact Mass | 1049.69878611 g/mol |
| Topological Polar Surface Area (TPSA) | 305.00 Ų |
| XlogP | 9.70 |
| There are no found synonyms. |
![2D Structure of 3-[9-(Carboxymethyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fa835680-86d1-11ee-ada3-e91dc95c9e09.jpg "2D Structure of 3-[9-(Carboxymethyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic 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 | 99.49% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.81% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.86% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.34% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.82% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.59% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.12% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.78% | 89.63% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.40% | 95.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.81% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.19% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.01% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.86% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.59% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.72% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.68% | 99.23% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.56% | 90.24% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.41% | 82.38% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.74% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.65% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.43% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.63% | 92.32% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.18% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.30% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.28% | 88.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.23% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.94% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.55% | 90.71% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.05% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.05% | 91.19% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.73% | 92.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.52% | 93.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.18% | 98.57% |
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 | 14732371 |
| LOTUS | LTS0082593 |
| wikiData | Q105136722 |