murucoidin VI
| Internal ID | 522f8a11-404a-452e-bf3a-adc6adf8432e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5S,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)CO)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O)OC6C(C(C(C(O6)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@@H]([C@H](O4)CO)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O |
| InChI | InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-28-32-42(66)83-57-56(88-59-48(72)45(69)43(67)35(5)76-59)53(85-60-49(73)47(71)51(36(6)77-60)84-58(75)34(4)11-3)38(8)79-63(57)86-52-37(7)78-61-50(74)54(52)82-41(65)31-27-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-55(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3/t34-,35-,36-,37-,38-,39-,40+,43-,44+,45+,46-,47-,48+,49+,50+,51-,52-,53-,54-,55+,56+,57+,59-,60-,61-,62+,63-/m0/s1 |
| InChI Key | NIWJOMXGCMYTST-LVWHWYSVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C63H110O25 |
| Molecular Weight | 1267.50 g/mol |
| Exact Mass | 1266.73361899 g/mol |
| Topological Polar Surface Area (TPSA) | 353.00 Ų |
| XlogP | 7.70 |
| CHEMBL509611 |
| 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 | 99.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.81% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.65% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.21% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.87% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.79% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.28% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.89% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.87% | 93.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.25% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.13% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.99% | 96.47% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.79% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.97% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.20% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.83% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.28% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.06% | 96.61% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.97% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.68% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.33% | 98.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.18% | 97.29% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.77% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.11% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.04% | 83.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.39% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.38% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.27% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.21% | 82.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.11% | 90.08% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.52% | 96.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.17% | 96.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.82% | 98.03% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 82.49% | 98.57% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.51% | 92.86% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.33% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.29% | 95.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.83% | 96.37% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.60% | 92.32% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.11% | 100.00% |
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.
| Ipomoea murucoides |
| Ipomoea pes-caprae |
| PubChem | 24898687 |
| LOTUS | LTS0065416 |
| wikiData | Q105180019 |