[4-Acetyloxy-6-[5-(acetyloxymethyl)-4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 44b6fd3c-82d5-46b0-bcc0-a3538b98a423 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [4-acetyloxy-6-[5-(acetyloxymethyl)-4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)O |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC(=O)C)O)OC(=O)C=CC4=CC(=C(C=C4)O)OC)O |
| InChI | InChI=1S/C36H42O19/c1-18(38)49-16-27-31(45)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)36(17-37,54-27)55-35-32(46)33(51-19(2)39)30(44)26(52-35)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3 |
| InChI Key | BUPIAPOFVZLORW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H42O19 |
| Molecular Weight | 778.70 g/mol |
| Exact Mass | 778.23202911 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-6-[5-(acetyloxymethyl)-4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/4e97ef50-8572-11ee-a5f8-f5f8021bd366.jpg "2D Structure of [4-Acetyloxy-6-[5-(acetyloxymethyl)-4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| 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 | 99.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.00% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.82% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.61% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.18% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.19% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.17% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.06% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.17% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 88.17% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.66% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.35% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.29% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.19% | 95.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.91% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.73% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.51% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.21% | 97.21% |
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.
| Lilium speciosum |
| PubChem | 163048646 |
| LOTUS | LTS0130159 |
| wikiData | Q104946217 |