[1,2,5-Trihydroxy-6-oxo-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 6d8b7ce3-98f2-4163-ba08-5011d04b3103 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [1,2,5-trihydroxy-6-oxo-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC(C(C=O)O)C(C(CO)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O |
| InChI | InChI=1S/C21H28O13/c1-9-16(29)17(30)18(31)21(32-9)34-20(14(27)8-23)19(13(26)7-22)33-15(28)5-3-10-2-4-11(24)12(25)6-10/h2-6,8-9,13-14,16-22,24-27,29-31H,7H2,1H3 |
| InChI Key | KARNWFDIYRKBOE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O13 |
| Molecular Weight | 488.40 g/mol |
| Exact Mass | 488.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of [1,2,5-Trihydroxy-6-oxo-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/00dd1c90-8547-11ee-8158-ff5cad5ed630.jpg "2D Structure of [1,2,5-Trihydroxy-6-oxo-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-3-yl] 3-(3,4-dihydroxyphenyl)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 | 99.72% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.66% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.49% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.62% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.52% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.48% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.31% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.95% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.50% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.66% | 90.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.90% | 80.78% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.52% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.42% | 99.15% |
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.
| Stachys byzantina |
| PubChem | 137796530 |
| LOTUS | LTS0179208 |
| wikiData | Q105137971 |