Purginoside III
Internal ID | 2092965d-4976-4add-8416-2d1c5a3e37e1 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
IUPAC Name | [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-4-hexanoyloxy-3-hydroxy-6-methyl-5-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-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)CC(=O)C=CC6=CC=CC=C6)OC(=O)CCCCC)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)CC(=O)/C=C/C6=CC=CC=C6)OC(=O)CCCCC)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
InChI | InChI=1S/C72H116O25/c1-8-11-14-15-17-21-30-37-53(77)93-67-66(97-68-58(82)56(80)55(79)50(41-73)90-68)62(95-69-60(84)63(91-51(75)35-25-13-10-3)49(42(4)85-69)40-47(74)39-38-46-31-26-23-27-32-46)45(7)88-72(67)94-61-44(6)87-71-65(59(61)83)92-52(76)36-29-22-19-16-18-20-28-34-48(33-24-12-9-2)89-70-64(96-71)57(81)54(78)43(5)86-70/h23,26-27,31-32,38-39,42-45,48-50,54-73,78-84H,8-22,24-25,28-30,33-37,40-41H2,1-7H3/b39-38+/t42-,43+,44-,45-,48-,49-,50+,54-,55+,56-,57-,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68-,69-,70-,71-,72-/m0/s1 |
InChI Key | OOBXTPAHJCHFSP-GTRAIELPSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C72H116O25 |
Molecular Weight | 1381.70 g/mol |
Exact Mass | 1380.78056918 g/mol |
Topological Polar Surface Area (TPSA) | 350.00 Ų |
XlogP | 9.80 |
CHEMBL2336638 |
![2D Structure of Purginoside III 2D Structure of Purginoside III](https://plantaedb.com/storage/docs/compounds/2023/11/purginoside-iii.jpg)
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% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.75% | 86.33% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.84% | 91.49% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.19% | 99.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.13% | 96.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.41% | 93.56% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.22% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.30% | 92.50% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.69% | 92.97% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.43% | 93.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
CHEMBL4072 | P07858 | Cathepsin B | 89.96% | 93.67% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.73% | 100.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.24% | 97.36% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.23% | 83.00% |
CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 88.74% | 96.25% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.63% | 91.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.53% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.94% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.53% | 94.73% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.21% | 99.23% |
CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.06% | 92.08% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.59% | 96.37% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.00% | 92.62% |
CHEMBL5028 | O14672 | ADAM10 | 81.71% | 97.50% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.56% | 94.08% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.12% | 97.33% |
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 | 71717055 |
LOTUS | LTS0164625 |
wikiData | Q105195293 |