Excoecarin F
| Internal ID | f041ac82-f1a5-4ef0-b13f-b441bdcb77f1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | 2-[(2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-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/C20H33ClO6/c1-17(2,16(25)26)12-6-8-19(4)13(18(12,3)10-15(23)24)7-9-20(5,27-19)14(22)11-21/h12-14,22H,6-11H2,1-5H3,(H,23,24)(H,25,26)/t12-,13+,14-,18-,19+,20-/m1/s1 |
| InChI Key | BKRUBSVLDZLXMF-CMKQGYTDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H33ClO6 |
| Molecular Weight | 404.90 g/mol |
| Exact Mass | 404.1965665 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.60 |
| 2-((2R,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-((1S)-2-chloro-1-hydroxyethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl)-2-methylpropanoic acid |
| 2-[(2R,4As,5R,6S,8aS)-5-(carboxymethyl)-2-[(1S)-2-chloro-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid |
| RefChem:139740 |
| 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 | 99.09% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.58% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.02% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.43% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.15% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.77% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.57% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.88% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.08% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.50% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.27% | 85.14% |
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 | 15372475 |
| LOTUS | LTS0043086 |
| wikiData | Q104937754 |