3-[24-(2-Amino-2-oxoethyl)-27-(1-hydroxyethyl)-10,30-bis(2-hydroxyethyl)-21-(hydroxymethyl)-7-methyl-5,8,11,14,17,22,25,28,31-nonaoxo-3-tetradecan-2-yl-1-oxa-6,9,12,15,20,23,26,29-octazacyclotritriacont-13-yl]propanoic acid
| Internal ID | d39f8e5c-df34-42ef-b288-cdeaeb5d9f50 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3-[24-(2-amino-2-oxoethyl)-27-(1-hydroxyethyl)-10,30-bis(2-hydroxyethyl)-21-(hydroxymethyl)-7-methyl-5,8,11,14,17,22,25,28,31-nonaoxo-3-tetradecan-2-yl-1-oxa-6,9,12,15,20,23,26,29-octazacyclotritriacont-13-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H89N9O17/c1-5-6-7-8-9-10-11-12-13-14-15-31(2)34-26-43(68)55-32(3)46(71)57-38(20-24-62)48(73)58-37(16-17-44(69)70)47(72)54-28-35(65)18-22-53-40(29-63)50(75)59-39(27-42(52)67)49(74)60-45(33(4)64)51(76)56-36(19-23-61)41(66)21-25-77-30-34/h31-34,36-40,45,53,61-64H,5-30H2,1-4H3,(H2,52,67)(H,54,72)(H,55,68)(H,56,76)(H,57,71)(H,58,73)(H,59,75)(H,60,74)(H,69,70) |
| InChI Key | PYTIXGOTWUBKRV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C51H89N9O17 |
| Molecular Weight | 1100.30 g/mol |
| Exact Mass | 1099.63764240 g/mol |
| Topological Polar Surface Area (TPSA) | 420.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of 3-[24-(2-Amino-2-oxoethyl)-27-(1-hydroxyethyl)-10,30-bis(2-hydroxyethyl)-21-(hydroxymethyl)-7-methyl-5,8,11,14,17,22,25,28,31-nonaoxo-3-tetradecan-2-yl-1-oxa-6,9,12,15,20,23,26,29-octazacyclotritriacont-13-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-ala-dl-hse-dl-glu-gly-unk-dl-ser-dl-asn-dl-xithr-dl-hse-unk.jpg "2D Structure of 3-[24-(2-Amino-2-oxoethyl)-27-(1-hydroxyethyl)-10,30-bis(2-hydroxyethyl)-21-(hydroxymethyl)-7-methyl-5,8,11,14,17,22,25,28,31-nonaoxo-3-tetradecan-2-yl-1-oxa-6,9,12,15,20,23,26,29-octazacyclotritriacont-13-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 | 99.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.39% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.95% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.64% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.21% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.78% | 94.45% |
| CHEMBL4071 | P08311 | Cathepsin G | 93.59% | 94.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.04% | 99.35% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.83% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.79% | 93.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.38% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.81% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.75% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.73% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.63% | 90.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.50% | 95.50% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 90.42% | 94.55% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.22% | 95.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.21% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.07% | 97.79% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 89.02% | 92.26% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 88.75% | 96.11% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.54% | 93.18% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.15% | 94.66% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.62% | 97.64% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 87.61% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.98% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.75% | 100.00% |
| CHEMBL1801 | P00747 | Plasminogen | 85.75% | 92.44% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.46% | 91.19% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.24% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.13% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.95% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.35% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 82.49% | 87.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.04% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.98% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.95% | 96.90% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.41% | 89.63% |
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 | 163064868 |
| LOTUS | LTS0197445 |
| wikiData | Q104195572 |