4-(3-Carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid
| Internal ID | 49effa07-52fe-4e95-8697-50eb12c8f37a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 4-(3-carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(37)42-22-14-29(28(40)41,13-21(34)27(22)43-25(38)10-7-23(35)36)44-26(39)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-34H,7,10,13-14H2,(H,35,36)(H,40,41) |
| InChI Key | KMMYGGBDWQYIPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H28O15 |
| Molecular Weight | 616.50 g/mol |
| Exact Mass | 616.14282018 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 4-(3-Carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3a097570-85b2-11ee-8a2a-7d2b30aa5631.jpg "2D Structure of 4-(3-Carboxypropanoyloxy)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxycyclohexane-1-carboxylic acid")
| 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% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.38% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.38% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.62% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.07% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.83% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.49% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.50% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.42% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.15% | 97.09% |
| CHEMBL3194 | P02766 | Transthyretin | 85.49% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.09% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.96% | 91.07% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.72% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.39% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.07% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.40% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.38% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.13% | 95.93% |
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.
| Arctium lappa |
| PubChem | 163016116 |
| LOTUS | LTS0128457 |
| wikiData | Q105143045 |