Methyl 7-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxospiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate
| Internal ID | 4aa1a2de-3658-4d4f-9fc2-d1be24b23c29 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | methyl 7-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxospiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate |
| SMILES (Canonical) | CC(C1=CC2(C=CC3C2C(CC=C3C(=O)OC)OC4C(C(C(C(O4)COC(=O)C)O)O)O)OC1=O)OC(=O)C=CC5=CC=C(C=C5)O |
| SMILES (Isomeric) | CC(C1=CC2(C=CC3C2C(CC=C3C(=O)OC)OC4C(C(C(C(O4)COC(=O)C)O)O)O)OC1=O)OC(=O)C=CC5=CC=C(C=C5)O |
| InChI | InChI=1S/C33H36O14/c1-16(44-25(36)11-6-18-4-7-19(35)8-5-18)22-14-33(47-31(22)41)13-12-20-21(30(40)42-3)9-10-23(26(20)33)45-32-29(39)28(38)27(37)24(46-32)15-43-17(2)34/h4-9,11-14,16,20,23-24,26-29,32,35,37-39H,10,15H2,1-3H3 |
| InChI Key | YEQQQZDOAZKMHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H36O14 |
| Molecular Weight | 656.60 g/mol |
| Exact Mass | 656.21050582 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of Methyl 7-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxospiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5c3ffe10-860e-11ee-a192-75a4e7fe80f8.jpg "2D Structure of Methyl 7-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxospiro[3a,6,7,7a-tetrahydroindene-1,2'-furan]-4-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.00% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.97% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.97% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.60% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.33% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.56% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.35% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.96% | 91.49% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.38% | 89.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.02% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.95% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.37% | 92.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.63% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.60% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.55% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.79% | 99.17% |
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.
| Plumeria obtusa |
| PubChem | 162966974 |
| LOTUS | LTS0142654 |
| wikiData | Q105347364 |