Ulleungmycin A
| Internal ID | ed163874-74cb-42e7-b2e3-f7b57f517136 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2R)-2-[(2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2R)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(3-methylbutyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCC(C)C)C(C)C)CC2=CNC3=C2C=C(C=C3)Cl)C(C(=O)N)O)CCCN |
| SMILES (Isomeric) | CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCC(C)C)C(C)C)CC2=CNC3=C2C=C(C=C3)Cl)[C@H](C(=O)N)O)CCCN |
| InChI | InChI=1S/C38H58ClN9O8/c1-7-20(6)29-37(55)43-25(9-8-14-40)33(51)48-30(31(49)32(41)50)38(56)45-27(15-21-17-42-24-13-11-22(39)16-23(21)24)35(53)46-28(19(4)5)36(54)44-26(34(52)47-29)12-10-18(2)3/h11,13,16-20,25-31,42,49H,7-10,12,14-15,40H2,1-6H3,(H2,41,50)(H,43,55)(H,44,54)(H,45,56)(H,46,53)(H,47,52)(H,48,51)/t20-,25+,26-,27+,28-,29+,30-,31-/m1/s1 |
| InChI Key | BEHXRGQIVXRKLZ-HKNNKDHJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H58ClN9O8 |
| Molecular Weight | 804.40 g/mol |
| Exact Mass | 803.4096875 g/mol |
| Topological Polar Surface Area (TPSA) | 280.00 Ų |
| XlogP | 2.70 |
| (2R)-2-((2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-((2R)-butan-2-yl)-5-((5-chloro-1H-indol-3-yl)methyl)-11-(3-methylbutyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl)-2-hydroxyacetamide |
| (2R)-2-[(2R,5S,8R,11R,14S,17S)-17-(3-aminopropyl)-14-[(2R)-butan-2-yl]-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(3-methylbutyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-2-hydroxyacetamide |
| RefChem:193000 |
| CHEMBL4176662 |
| CHEBI:208653 |
| 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 | 99.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.94% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.88% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.85% | 83.82% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 94.29% | 95.56% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 93.57% | 99.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 93.38% | 93.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.18% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.00% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.83% | 97.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 91.67% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.41% | 89.62% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.00% | 96.61% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.98% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.45% | 98.59% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 88.48% | 94.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.45% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.19% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.18% | 96.00% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 85.99% | 96.06% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.13% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.98% | 91.71% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.65% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.59% | 96.47% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.49% | 86.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.08% | 96.90% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.06% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.52% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.41% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.02% | 95.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.20% | 82.86% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.14% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.07% | 97.29% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.81% | 85.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.32% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589859 |
| LOTUS | LTS0084288 |
| wikiData | Q104932944 |