2-[18-(4-Aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-27-(3-hydroxyhexadecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
| Internal ID | b3b9809e-b0a6-47e3-846d-20cbc8b7f147 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-27-(3-hydroxyhexadecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCC(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(=O)O)CCCCN)CCN)C(C)O)C(C(=O)O)O)C(CCl)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(=O)O)CCCCN)CCN)C(C)O)C(C(=O)O)O)C(CCl)O)O |
| InChI | InChI=1S/C53H91ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-18-30(68)25-38(70)58-36-28-85-53(84)41(37(69)27-54)65-51(81)42(43(73)52(82)83)66-44(74)31(5-2)59-50(80)40(29(3)67)64-47(77)34(21-24-57)61-45(75)32(19-16-17-22-55)60-48(78)35(26-39(71)72)63-46(76)33(20-23-56)62-49(36)79/h5,29-30,32-37,40-43,67-69,73H,4,6-28,55-57H2,1-3H3,(H,58,70)(H,59,80)(H,60,78)(H,61,75)(H,62,79)(H,63,76)(H,64,77)(H,65,81)(H,66,74)(H,71,72)(H,82,83) |
| InChI Key | KZSKIDBMTSZKLE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H91ClN12O19 |
| Molecular Weight | 1235.80 g/mol |
| Exact Mass | 1234.6211964 g/mol |
| Topological Polar Surface Area (TPSA) | 522.00 Ų |
| XlogP | -4.10 |
| There are no found synonyms. |
![2D Structure of 2-[18-(4-Aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-27-(3-hydroxyhexadecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/29165ca0-874e-11ee-8592-b378c85cc41e.jpg "2D Structure of 2-[18-(4-Aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-27-(3-hydroxyhexadecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.56% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.43% | 96.47% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 97.34% | 96.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 96.00% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 95.61% | 95.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.16% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.78% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.69% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.68% | 97.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.44% | 92.88% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 93.26% | 92.32% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.07% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.72% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.44% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.67% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.43% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.00% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.80% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.79% | 90.08% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 89.61% | 95.20% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.62% | 93.18% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.25% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.56% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.53% | 94.66% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.32% | 97.79% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.10% | 96.61% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.71% | 99.35% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.40% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.96% | 91.38% |
| CHEMBL1801 | P00747 | Plasminogen | 85.06% | 92.44% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.97% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.88% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.87% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.72% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.12% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.85% | 89.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.31% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.20% | 83.82% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.75% | 98.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.41% | 97.14% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 81.27% | 94.55% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.92% | 91.19% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.17% | 97.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.10% | 99.23% |
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 | 73206001 |
| LOTUS | LTS0171430 |
| wikiData | Q104170738 |