MM 55266
| Internal ID | b993cdb1-33a9-486e-853c-f100f391f6bf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (1S,2R,18R,19S,22S,34S,37S,40R,52S)-2-[(2R,3R,4S,5R,6R)-6-carboxy-4,5-dihydroxy-3-(7-methyloctanoylamino)oxan-2-yl]oxy-5,15,32,43,65-pentachloro-18,26,31,47,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-64-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-44-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C86H89Cl5N8O35/c1-27(2)7-5-4-6-8-51(106)93-60-65(110)68(113)75(83(124)125)134-84(60)131-71-32-16-40(89)73(41(90)17-32)128-48-20-31-19-47(74(48)133-86-70(115)67(112)64(109)50(26-101)130-86)127-45-12-10-29(14-38(45)87)62(107)59-80(120)96-57(37-23-34(24-44(105)53(37)91)126-46-18-28(9-11-42(46)103)54(92-3)76(116)98-59)79(119)95-56(31)77(117)94-55-30-13-36(72(39(88)15-30)132-85-69(114)66(111)63(108)49(25-100)129-85)52-35(21-33(102)22-43(52)104)58(82(122)123)97-81(121)61(71)99-78(55)118/h9-24,27,49-50,54-71,75,84-86,92,100-105,107-115H,4-8,25-26H2,1-3H3,(H,93,106)(H,94,117)(H,95,119)(H,96,120)(H,97,121)(H,98,116)(H,99,118)(H,122,123)(H,124,125)/t49-,50+,54+,55-,56+,57+,58+,59+,60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,75-,84-,85-,86-/m1/s1 |
| InChI Key | KAEGQLAGEKEXIX-ONLGDKFQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C86H89Cl5N8O35 |
| Molecular Weight | 1971.90 g/mol |
| Exact Mass | 1970.384345 g/mol |
| Topological Polar Surface Area (TPSA) | 677.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.62% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.12% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.29% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.45% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.08% | 99.15% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.60% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 92.79% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.77% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.81% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.72% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.54% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.33% | 92.29% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 89.73% | 89.44% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.38% | 92.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.15% | 89.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.59% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.00% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.96% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.77% | 97.31% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.53% | 96.21% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.31% | 96.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.07% | 89.50% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 82.99% | 96.06% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.79% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.53% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.93% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.23% | 93.10% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.83% | 96.37% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.67% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
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 | 139588916 |
| LOTUS | LTS0125394 |
| wikiData | Q105137813 |