2-[5-(Carboxymethyl)-2-[2-[2-[5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
| Internal ID | 1274a075-c0ce-4802-a7cb-9f671e5f91d8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 2-[5-(carboxymethyl)-2-[2-[2-[5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H64O11/c1-12-35(6)17-13-26-37(8,22-30(44)45)25(15-18-38(26,9)50-35)34(4,5)32(48)49-23-28(41)40(11)20-16-27-36(7,21-29(42)43)24(33(2,3)31(46)47)14-19-39(27,10)51-40/h12,24-28,41H,1,13-23H2,2-11H3,(H,42,43)(H,44,45)(H,46,47) |
| InChI Key | KMXLRHXOEPGTOP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H64O11 |
| Molecular Weight | 720.90 g/mol |
| Exact Mass | 720.44486285 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of 2-[5-(Carboxymethyl)-2-[2-[2-[5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b7abb420-8554-11ee-9193-ebcbdffbd378.jpg "2D Structure of 2-[5-(Carboxymethyl)-2-[2-[2-[5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.62% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.98% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.70% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.39% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.21% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.06% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.52% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.80% | 93.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.47% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.38% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.08% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.78% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.43% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.14% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.01% | 97.33% |
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.
| Excoecaria agallocha |
| PubChem | 85400557 |
| LOTUS | LTS0132094 |
| wikiData | Q105143248 |