(1R,2R,4S,7R,8S,10S,11S,12R,18S)-10-hydroxy-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
| Internal ID | afb56b09-4a64-4a37-9adb-6cb1090e8a7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | (1R,2R,4S,7R,8S,10S,11S,12R,18S)-10-hydroxy-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O10/c1-22(2)13-9-14(28)25(5)17(23(13,3)7-6-15(29)35-22)12(27)10-24(4)18(11-8-16(30)33-20(11)31)34-21(32)19-26(24,25)36-19/h6-8,12-13,17-20,27,31H,9-10H2,1-5H3/t12-,13+,17-,18-,19+,20+,23-,24-,25+,26+/m0/s1 |
| InChI Key | RAWMXEPWEDJCIT-ZJVXZJFISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H30O10 |
| Molecular Weight | 502.50 g/mol |
| Exact Mass | 502.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,7R,8S,10S,11S,12R,18S)-10-hydroxy-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione](https://plantaedb.com/storage/docs/compounds/2023/11/8fea1390-86e9-11ee-a91c-7be3586c8fb0.jpg "2D Structure of (1R,2R,4S,7R,8S,10S,11S,12R,18S)-10-hydroxy-7-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione")
| 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 | 97.08% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.08% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.11% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.23% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.61% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.71% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.49% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.76% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.09% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.54% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.07% | 89.00% |
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.
| Clausena excavata |
| PubChem | 163073387 |
| LOTUS | LTS0077203 |
| wikiData | Q105123874 |