[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-methylpropanoate
| Internal ID | 24b80715-4ecf-4159-9b4d-7c641c1df26a |
| 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-methylpropanoate |
| SMILES (Canonical) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)C)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)O)O)O |
| SMILES (Isomeric) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)C)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)C)O)O)O |
| InChI | InChI=1S/C44H76O20/c1-7-8-14-17-25-18-15-12-10-9-11-13-16-19-27(46)60-38-35(62-41-34(53)31(50)28(47)22(4)55-41)24(6)57-44(39(38)61-40(54)21(2)3)64-37-33(52)30(49)26(20-45)59-43(37)63-36-32(51)29(48)23(5)56-42(36)58-25/h21-26,28-39,41-45,47-53H,7-20H2,1-6H3 |
| InChI Key | PAFDDWPIUFROAZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H76O20 |
| Molecular Weight | 925.10 g/mol |
| Exact Mass | 924.49299481 g/mol |
| Topological Polar Surface Area (TPSA) | 288.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![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-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/02be5660-8636-11ee-a520-e17d9bd76a88.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-methylpropanoate")
| 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 | 98.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.90% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.69% | 93.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.67% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.04% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.92% | 99.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.86% | 90.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.83% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.38% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.32% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.96% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.32% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.10% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.10% | 96.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.84% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.16% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.04% | 90.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.72% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.66% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.45% | 97.36% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.23% | 94.45% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.15% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.00% | 83.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.85% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.62% | 96.38% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.29% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.84% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.48% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.08% | 92.88% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.04% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.03% | 97.47% |
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 |
| PubChem | 14890556 |
| LOTUS | LTS0234775 |
| wikiData | Q104401823 |