| BioID | bio197563 |
|---|
| Name | None |
|---|
| ChEMBL ID | CHEMBL490328 |
|---|
| Molecular Formula | C28H36O9 |
|---|
| Molecular Weight | 516.59 |
|---|
| Molecular Weight (Monoisotopic) | 516.2359 |
|---|
| Type | Small molecule |
|---|
| Max Phase | -- |
|---|
| Target ID | Tar81 |
|---|
| Target Name | None |
|---|
| Synonyms | Ejap-2 |
|---|
| Smiles | CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H](C[C@@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O |
|---|
| Inchi | InChI=1S/C28H36O9/c1-16-12-13-22(34-18(3)30)27(15-33-17(2)29)23(36-25(32)20-10-8-7-9-11-20)14-21-24(35-19(4)31)28(16,27)37-26(21,5)6/h7-11,16,21-24H,12-15H2,1-6H3/t16-,21-,22+,23+,24-,27+,28-/m1/s1 |
|---|
| Inchi Key | ZFUSDYXRBKYLMJ-WCHYYCAUSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 5.0 |
|---|
| Bioactivities | 21.0 |
|---|
| Np Likeness Score | 2.4 |
|---|
| Records Key | ['8', '33', '13; Ejap-2', '61'] |
|---|
| Records Name | ['ejap-2', 'NA', '(S)-Benzoic acid (1S,2R,5S,6R,9S)-5,12-diacetoxy-6-acetoxymethyl-2-(R)-methyl-10,10-dimethyl-11-oxa-tricyclo[7.2.1.0(1,6)]dodec-7-yl ester', 'Benzoic acid (1S,2R,5S,6S,7S,9R,12R)-5,12-diacetoxy-6-acetoxymethyl-2,10,10-trimethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | -1 |
|---|
