Avoparcin alpha, 49-chloro-2(sup C)-O-methyl-
| Internal ID | 4f56be7d-bfd5-4ee0-b5a4-c0af5822c7fa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (1S,2R,18R,19R,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-48-[(2S,3R,5S,6R)-3-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[[2-[4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxyphenyl]-2-(methylamino)acetyl]amino]-32,35,37-trihydroxy-20,23,26,42,44-pentaoxo-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C90H103Cl2N9O36/c1-31-67(108)47(93)27-57(126-31)134-77-38-12-19-52(46(92)22-38)131-54-24-39-23-53(78(54)137-90-80(74(115)71(112)56(30-103)133-90)135-58-28-48(94)68(109)32(2)127-58)129-41-15-8-35(9-16-41)76(136-88-75(116)72(113)70(111)55(29-102)132-88)65(100-81(117)60(95-4)34-6-13-42(14-7-34)130-89-79(125-5)73(114)69(110)33(3)128-89)85(121)97-62(37-11-18-50(106)45(91)21-37)82(118)98-63(39)84(120)96-61-36-10-17-49(105)43(20-36)59-44(25-40(104)26-51(59)107)64(87(123)124)99-86(122)66(77)101-83(61)119/h6-26,31-33,47-48,55-58,60-77,79-80,88-90,95,102-116H,27-30,93-94H2,1-5H3,(H,96,120)(H,97,121)(H,98,118)(H,99,122)(H,100,117)(H,101,119)(H,123,124)/t31-,32-,33?,47-,48-,55?,56+,57-,58-,60?,61+,62?,63+,64-,65+,66-,67-,68-,69?,70?,71+,72?,73?,74?,75?,76+,77+,79?,80+,88?,89?,90-/m0/s1 |
| InChI Key | ZVRVZYXIMVTOQM-ZUQUPIACSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C90H103Cl2N9O36 |
| Molecular Weight | 1957.70 g/mol |
| Exact Mass | 1955.5882760 g/mol |
| Topological Polar Surface Area (TPSA) | 699.00 Ų |
| XlogP | -3.50 |
| 119979-33-8 |
| Avoparcin alpha, 49-chloro-2(sup C)-O-methyl- |
| Avoparcin alpha, 49-chloro-2C-O-methyl- |
| 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 | 99.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 99.52% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.95% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 98.87% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 98.77% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 97.03% | 97.31% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 97.00% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.06% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.92% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.24% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.65% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 91.52% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.17% | 85.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.41% | 92.29% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.08% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.90% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.53% | 91.19% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.11% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.19% | 94.73% |
| CHEMBL204 | P00734 | Thrombin | 87.16% | 96.01% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.64% | 96.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.11% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.75% | 89.50% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.08% | 91.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.79% | 95.50% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.23% | 95.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.28% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.10% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.01% | 92.88% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.64% | 94.97% |
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compound!
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| PubChem | 16131168 |
| LOTUS | LTS0198143 |
| wikiData | Q105384547 |