Bioactive Compound Details
| BioID | bio267 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL511093 |
| Molecular Formula | C28H36O9 |
| Molecular Weight | 516.59 |
| Molecular Weight (Monoisotopic) | 516.2359 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | Celafolin C-1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1 |
| Inchi | InChI=1S/C28H36O9/c1-15-13-14-20(33-16(2)29)27(7)24(36-25(32)19-11-9-8-10-12-19)22(34-17(3)30)21-23(35-18(4)31)28(15,27)37-26(21,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20+,21-,22-,23-,24+,27+,28-/m1/s1 |
| Inchi Key | ZFYHVMQCJIKTLP-LLWUNBJKSA-N |
| Molecular Species | NEUTRAL |
| Targets | 6.0 |
| Bioactivities | 18.0 |
| Np Likeness Score | 2.31 |
| Records Key | ['11, celafolin C-1', '8', '62', '29'] |
| Records Name | ['Benzoic acid (1S,2R,5S,6S,7R,8R,9R,12R)-5,8,12-triacetoxy-2,6,10,10-tetramethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester', 'celafolin C-1', 'Benzoic acid (1S,2R,5S,6S,7R,8R,9R,12R)-5,8,12-triacetoxy-2,6,10,10-tetramethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester', '1alpha,6beta,8alpha-triacetyloxy-9beta-benzoyloxy-beta-dihydroagarofuran'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
