anantin B1
| Internal ID | 8fae1194-8670-40a4-b38d-813951a2d02e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(5S,8S,14S,20S,23S)-20-(2-amino-2-oxoethyl)-5-benzyl-8-[(2S)-butan-2-yl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CC(=O)NCC(=O)NC(C(=O)N1)CC2=CC=CC=C2)C(=O)NC(C(C)CC)C(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)NC(CC4=CN=CN4)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CC6=CC=CC=C6)C(=O)O)CC(=O)N)CC7=CNC8=CC=CC=C87 |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)NCC(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O)CC(=O)N)CC7=CNC8=CC=CC=C87 |
| InChI | InChI=1S/C88H109N21O22/c1-5-48(3)76-86(128)97-45-75(119)100-62(34-54-38-91-58-25-17-16-24-57(54)58)79(121)96-44-74(118)102-64(36-68(89)112)83(125)105-65(37-69(113)92-41-71(115)99-60(84(126)108-76)31-51-20-12-8-13-21-51)85(127)109-77(49(4)6-2)87(129)106-59(30-50-18-10-7-11-19-50)78(120)95-43-73(117)101-63(35-55-39-90-47-98-55)82(124)104-61(32-53-26-28-56(111)29-27-53)81(123)107-67(46-110)80(122)94-40-70(114)93-42-72(116)103-66(88(130)131)33-52-22-14-9-15-23-52/h7-29,38-39,47-49,59-67,76-77,91,110-111H,5-6,30-37,40-46H2,1-4H3,(H2,89,112)(H,90,98)(H,92,113)(H,93,114)(H,94,122)(H,95,120)(H,96,121)(H,97,128)(H,99,115)(H,100,119)(H,101,117)(H,102,118)(H,103,116)(H,104,124)(H,105,125)(H,106,129)(H,107,123)(H,108,126)(H,109,127)(H,130,131)/t48-,49-,59-,60-,61-,62-,63-,64-,65-,66-,67-,76-,77-/m0/s1 |
| InChI Key | CZUGODYQYHOOOX-TWCDBULKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C88H109N21O22 |
| Molecular Weight | 1812.90 g/mol |
| Exact Mass | 1811.80560419 g/mol |
| Topological Polar Surface Area (TPSA) | 660.00 Ų |
| XlogP | 0.00 |
| ((5S,8S,14S,20S,23S)-14-((1H-indol-3-yl)methyl)-20-(2-amino-2-oxoethyl)-5-benzyl-8-((S)-sec-butyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosane-23-carbonyl)-L-isoleucyl-L-phenylalanylglycyl-L-histidyl-L-tyrosyl-L-serylglycylglycyl-L-phenylalanine |
| 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 | 99.97% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.83% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.46% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.38% | 97.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.25% | 97.64% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.41% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.31% | 96.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.89% | 88.42% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.85% | 88.56% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 96.83% | 99.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.81% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.64% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.17% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.17% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.79% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.33% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.86% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.58% | 97.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 93.42% | 89.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.03% | 98.59% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.69% | 93.10% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 92.05% | 96.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.90% | 90.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.62% | 94.45% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 91.60% | 82.86% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.02% | 83.10% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.78% | 95.38% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.76% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.33% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.30% | 99.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.19% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.94% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.49% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.38% | 91.81% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.75% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.56% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.48% | 96.90% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.06% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.85% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.79% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.72% | 94.62% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 86.17% | 98.94% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 86.14% | 90.65% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.07% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.82% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.07% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.53% | 94.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.40% | 96.28% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.17% | 90.24% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.04% | 92.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.60% | 90.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 82.24% | 88.10% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 82.07% | 98.89% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.00% | 97.88% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.42% | 94.66% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.31% | 91.49% |
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 | 124080858 |
| LOTUS | LTS0121278 |
| wikiData | Q104973149 |