Purginoside II
| Internal ID | 6198947e-b9ae-4f4b-85ae-b4323c0aae55 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-5-hexanoyloxy-3-hydroxy-6-methyl-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate |
| SMILES (Canonical) | CCCCCCCCCC(=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)CCCCC)OC(=O)C=CC6=CC=CC=C6)O)OC7C(C(C(C(O7)CO)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC(=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]2O)OC(=O)CCCCCCCCC[C@@H](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)CCCCC)OC(=O)/C=C/C6=CC=CC=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| InChI | InChI=1S/C71H114O26/c1-8-11-14-15-17-21-30-37-50(75)93-66-65(97-67-56(81)54(79)53(78)47(40-72)89-67)61(95-68-58(83)62(91-51(76)39-38-45-31-26-23-27-32-45)60(43(6)85-68)90-48(73)35-25-13-10-3)44(7)87-71(66)94-59-42(5)86-70-64(57(59)82)92-49(74)36-29-22-19-16-18-20-28-34-46(33-24-12-9-2)88-69-63(96-70)55(80)52(77)41(4)84-69/h23,26-27,31-32,38-39,41-44,46-47,52-72,77-83H,8-22,24-25,28-30,33-37,40H2,1-7H3/b39-38+/t41-,42+,43+,44+,46+,47-,52+,53-,54+,55+,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+/m1/s1 |
| InChI Key | MGJQNRHGDBVBKJ-KJRQEDIZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C71H114O26 |
| Molecular Weight | 1383.60 g/mol |
| Exact Mass | 1382.75983374 g/mol |
| Topological Polar Surface Area (TPSA) | 359.00 Ų |
| XlogP | 9.80 |
| CHEBI:67580 |
| CHEMBL2336641 |
| Q27136048 |
| 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 | 99.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.13% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.05% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.20% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.69% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.51% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.74% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.57% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.21% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.65% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.19% | 83.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.92% | 97.36% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.82% | 92.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.76% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.33% | 91.49% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.79% | 93.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.49% | 96.25% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.36% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.67% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.80% | 95.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.42% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.66% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.53% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.90% | 92.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.34% | 94.08% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.00% | 97.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.82% | 96.37% |
| CHEMBL5028 | O14672 | ADAM10 | 80.36% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.01% | 95.89% |
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 purga |
| PubChem | 53355580 |
| LOTUS | LTS0094576 |
| wikiData | Q27136048 |