Scammonin viii
| Internal ID | 2ca93364-ab92-437c-b151-4fbef9c17947 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [30-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)CO)OC(=O)C(=CC)C)O)O |
| SMILES (Isomeric) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)CO)OC(=O)/C(=C/C)/C)O)O |
| InChI | InChI=1S/C50H84O22/c1-8-11-17-20-29-21-18-15-13-12-14-16-19-22-32(53)67-43-39(70-47-38(59)37(58)40(31(24-52)66-47)68-45(60)25(4)9-2)28(7)63-50(44(43)69-46(61)26(5)10-3)72-42-36(57)34(55)30(23-51)65-49(42)71-41-35(56)33(54)27(6)62-48(41)64-29/h9,26-31,33-44,47-52,54-59H,8,10-24H2,1-7H3/b25-9+ |
| InChI Key | ATAAFPJNNNHRBG-YCPBAFNGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C50H84O22 |
| Molecular Weight | 1037.20 g/mol |
| Exact Mass | 1036.54542430 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | 3.80 |
| 145042-06-4 |
| [30-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate |
| (S)-11-((O-(E)-4-O-(2-Methyl-1-oxo-2-butenyl)-beta-D-glucopyranosyl-(1-4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-glucopyranosyl)oxy)hexadecanoic acid intramol, 1,3'''-ester |
| Hexadecanoic acid, 11-((O-(E)-4-O-(2-methyl-1-oxo-2-butenyl)-beta-D-glucopyranosyl-(1-4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-glucopyranosyl)oxy)-, intramol, 1,3'''-ester, (S)- |
| 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 | 98.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.50% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.24% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.99% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.98% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.75% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.33% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.80% | 92.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.49% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.41% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.61% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.61% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.28% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.10% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.68% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.63% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.77% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.37% | 96.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.22% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.21% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.18% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.55% | 95.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.90% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.85% | 96.61% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.67% | 83.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.37% | 96.37% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.10% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.00% | 97.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.83% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.54% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.13% | 92.88% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.93% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.85% | 90.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.22% | 82.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.12% | 92.32% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.85% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.67% | 99.23% |
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.
| Convolvulus scammonia |
| Ipomoea orizabensis |
| PubChem | 6450151 |
| LOTUS | LTS0206618 |
| wikiData | Q104918234 |