[4,5,11,12-Tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate
| Internal ID | 22551eca-4d27-44bd-92aa-f9fd8ce6d9f1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H78O20/c1-7-9-15-18-26-19-16-13-11-10-12-14-17-20-28(47)61-39-36(63-42-35(54)32(51)29(48)23(4)56-42)25(6)58-45(40(39)62-41(55)22(3)8-2)65-38-34(53)31(50)27(21-46)60-44(38)64-37-33(52)30(49)24(5)57-43(37)59-26/h22-27,29-40,42-46,48-54H,7-21H2,1-6H3 |
| InChI Key | QHKWTUIZHFKQCZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H78O20 |
| Molecular Weight | 939.10 g/mol |
| Exact Mass | 938.50864487 g/mol |
| Topological Polar Surface Area (TPSA) | 288.00 Ų |
| XlogP | 3.10 |
| 131747-24-5 |
| [4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate |
| 11-(O-Glucopyranosyl-(1-4)-O-6-deoxy-2-O-(2-methyl-1-oxobutyl)mannopyranosyl-(1-2)-glucopyranosyl-(1-2)-6-deoxyglucopyranosyl)oxy-11-hydroxyhexadecanoic acid, intramol 1,3'''-ester |
| Hexadecanoic acid, 11-((O-6-deoxy-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)- |
![2D Structure of [4,5,11,12-Tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/scammonin-ii.jpg "2D Structure of [4,5,11,12-Tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-30-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate")
| 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 | 99.07% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.25% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.56% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.29% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.41% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.27% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.92% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.84% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.44% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.28% | 92.50% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.16% | 90.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.06% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.46% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.33% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.29% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.27% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.04% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.33% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.23% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.13% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.74% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.55% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.37% | 97.29% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.80% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.49% | 94.73% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.25% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.77% | 97.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.24% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.11% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.94% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.38% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.04% | 95.64% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.00% | 96.77% |
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 | 195688 |
| LOTUS | LTS0124630 |
| wikiData | Q105220984 |