[3,4-Dihydroxy-6-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | ab2ec148-fcd2-4105-9513-0672ed63af81 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [3,4-dihydroxy-6-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O |
| InChI | InChI=1S/C37H34O13/c1-19-15-26(41)32(35-31(19)27(42)17-25(48-35)16-20(2)38)36-37(50-30(44)14-8-22-5-11-24(40)12-6-22)34(46)33(45)28(49-36)18-47-29(43)13-7-21-3-9-23(39)10-4-21/h3-15,17,28,33-34,36-37,39-41,45-46H,16,18H2,1-2H3 |
| InChI Key | KRKRWTYDEOYAPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H34O13 |
| Molecular Weight | 686.70 g/mol |
| Exact Mass | 686.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [3,4-Dihydroxy-6-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c4cfe400-848c-11ee-a0d4-5fba8c256858.jpg "2D Structure of [3,4-Dihydroxy-6-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)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 | 99.32% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.07% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.89% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.62% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.05% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.11% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.58% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.55% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 87.42% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.37% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.49% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.08% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.77% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.32% | 97.09% |
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.
| Aloe speciosa |
| PubChem | 162997444 |
| LOTUS | LTS0112574 |
| wikiData | Q105145099 |