(-)-Pescaprein XI
| Internal ID | e6e3b5ca-570e-41dc-9eb4-d41c88205f28 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-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] decanoate |
| SMILES (Canonical) | CCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)OC(=O)C=CC6=CC=CC=C6)OC7C(C(C(C(O7)C)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]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)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)OC(=O)/C=C/C6=CC=CC=C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O |
| InChI | InChI=1S/C70H112O25/c1-10-13-15-16-18-22-30-36-48(72)90-64-63(95-66-54(78)52(76)50(74)40(5)82-66)59(93-69-62(89-49(73)38-37-45-31-26-24-27-32-45)55(79)57(42(7)85-69)91-65(81)39(4)12-3)44(9)86-70(64)92-58-43(8)84-67-56(80)60(58)88-47(71)35-29-23-20-17-19-21-28-34-46(33-25-14-11-2)87-68-61(94-67)53(77)51(75)41(6)83-68/h24,26-27,31-32,37-44,46,50-64,66-70,74-80H,10-23,25,28-30,33-36H2,1-9H3/b38-37+/t39-,40-,41+,42-,43-,44-,46-,50-,51-,52+,53-,54+,55+,56-,57-,58-,59-,60-,61+,62+,63+,64+,66-,67-,68-,69-,70-/m0/s1 |
| InChI Key | QXPDXWGBMMLGKK-BEJCGEHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C70H112O25 |
| Molecular Weight | 1353.60 g/mol |
| Exact Mass | 1352.74926905 g/mol |
| Topological Polar Surface Area (TPSA) | 339.00 Ų |
| XlogP | 9.80 |
| 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 | 99.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.82% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.77% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.41% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.06% | 96.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.55% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.45% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.03% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.36% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.34% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.12% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.68% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.10% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.04% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.50% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.09% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.57% | 95.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.53% | 92.97% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.93% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.78% | 93.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.41% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.90% | 96.37% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.31% | 96.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.17% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 82.12% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.09% | 91.49% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.47% | 92.08% |
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 pes-caprae |
| PubChem | 162822702 |
| LOTUS | LTS0106254 |
| wikiData | Q105229794 |