Simonin II
| Internal ID | af1a220d-65db-448c-a68c-a46e9e0d259e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC3C(C(C(C(O3)C)O)O)O)OC(=O)C(C)CC)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)CO)O)O)CCCCC)C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC3C(C(C(C(O3)C)O)O)O)OC(=O)C(C)CC)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)CO)O)O)CCCCC)C)C)C |
| InChI | InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3 |
| InChI Key | ZEVJZHRJNZKVGI-UHFFFAOYSA-N |
| Popularity | 0 references 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 |
| There are no found synonyms. |
| 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 | 99.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.50% | 92.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.87% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.76% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.41% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.38% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.12% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.96% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.18% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.73% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.28% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.13% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.37% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.65% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.34% | 97.36% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.33% | 92.62% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.84% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.56% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.42% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.13% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.81% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.71% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.21% | 82.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.17% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.13% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.08% | 96.21% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.95% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.66% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.52% | 90.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.17% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.06% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.03% | 96.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.56% | 83.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.21% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.93% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.61% | 96.37% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.56% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.49% | 92.32% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.32% | 98.75% |
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 batatas |
| PubChem | 85112472 |
| LOTUS | LTS0090622 |
| wikiData | Q105373725 |