Murucin 4
| Internal ID | bc534e8a-ec5f-4868-a769-ce9ae319bf44 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-(2-methylbutanoyloxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,5S,6R,7R,8R,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl] dodecanoate |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)OC6C(C(C(C(O6)CO)O)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](OC3[C@@H]([C@@H]2O)OC(=O)CCCCCCCCCC(O[C@H]4[C@H](O3)[C@H]([C@@H]([C@H](O4)C)O)O)CCCCC)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)C(C)CC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| InChI | InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-55-49(73)53(86-63-57(87-59-47(71)45(69)44(68)40(33-64)81-59)48(72)51(36(6)77-63)84-58(75)34(4)11-3)37(7)78-61(55)85-52-38(8)79-62-56(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-60-54(88-62)46(70)43(67)35(5)76-60/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+/m1/s1 |
| InChI Key | SGBBBHGEGWUQEG-FEGZASMWSA-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 |
| CHEMBL499670 |
| 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 | 99.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.78% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.92% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.76% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.52% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.44% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.04% | 93.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.36% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.71% | 97.36% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.42% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.92% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.96% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.37% | 92.62% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.23% | 93.67% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.63% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.51% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.99% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.97% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.00% | 98.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.70% | 90.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.68% | 92.86% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.41% | 82.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.40% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.04% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.86% | 98.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.82% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.66% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.50% | 96.21% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.35% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.29% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.22% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.06% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.92% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.61% | 96.37% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.20% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.98% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.96% | 92.97% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.80% | 83.00% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 80.74% | 98.57% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.31% | 95.64% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.04% | 92.32% |
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 |
| PubChem | 44559239 |
| LOTUS | LTS0130002 |
| wikiData | Q105252209 |