2-[9,15-Bis(2-amino-2-oxoethyl)-25-[2,3-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxypentadecyl]-18-[hydroxy-(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-methyl-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide
| Internal ID | 63f854d4-7cbd-4803-8500-8635d575c8de |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[9,15-bis(2-amino-2-oxoethyl)-25-[2,3-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxypentadecyl]-18-[hydroxy-(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-methyl-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide |
| SMILES (Canonical) | CCCCCCCCCCCC(C(C(CC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C(=O)N)O)CO)CC(=O)N)CC(=O)N)C(C2=CC=C(C=C2)O)O)C)O)O)OC3C(C(C(CO3)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC(C(C(CC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C(=O)N)O)CO)CC(=O)N)CC(=O)N)C(C2=CC=C(C=C2)O)O)C)O)O)OC3C(C(C(CO3)O)O)O |
| InChI | InChI=1S/C52H83N11O22/c1-3-4-5-6-7-8-9-10-11-12-33(85-52-44(76)42(74)32(67)23-84-52)41(73)31(66)17-26-18-36(70)57-24(2)46(78)62-38(40(72)25-13-15-27(65)16-14-25)51(83)60-28(19-34(53)68)47(79)56-21-37(71)59-29(20-35(54)69)48(80)61-30(22-64)49(81)63-39(50(82)58-26)43(75)45(55)77/h13-16,24,26,28-33,38-44,52,64-67,72-76H,3-12,17-23H2,1-2H3,(H2,53,68)(H2,54,69)(H2,55,77)(H,56,79)(H,57,70)(H,58,82)(H,59,71)(H,60,83)(H,61,80)(H,62,78)(H,63,81) |
| InChI Key | CKFPSWLWNVGXOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H83N11O22 |
| Molecular Weight | 1214.30 g/mol |
| Exact Mass | 1213.57141332 g/mol |
| Topological Polar Surface Area (TPSA) | 563.00 Ų |
| XlogP | -4.70 |
| There are no found synonyms. |
![2D Structure of 2-[9,15-Bis(2-amino-2-oxoethyl)-25-[2,3-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxypentadecyl]-18-[hydroxy-(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-methyl-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide](https://plantaedb.com/storage/docs/compounds/2023/11/7f46a030-8623-11ee-9d9a-d93ecb3aaac2.jpg "2D Structure of 2-[9,15-Bis(2-amino-2-oxoethyl)-25-[2,3-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxypentadecyl]-18-[hydroxy-(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-methyl-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.87% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.89% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.98% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.66% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.93% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.59% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.23% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.61% | 90.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.38% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.02% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.64% | 91.81% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.13% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.98% | 97.64% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.94% | 98.03% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.93% | 93.10% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.69% | 92.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.68% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.93% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.66% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.30% | 89.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.96% | 91.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.35% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.33% | 97.29% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.49% | 80.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.31% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.08% | 97.14% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.99% | 93.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.72% | 96.90% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.57% | 92.68% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.11% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.06% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.53% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.13% | 95.50% |
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 | 163041689 |
| LOTUS | LTS0007321 |
| wikiData | Q103817802 |