Bioactive Compound Details
| BioID | bio1392 |
|---|---|
| Name | CASEARUPESTRIN C |
| ChEMBL ID | CHEMBL1774419 |
| Molecular Formula | C33H48O8 |
| Molecular Weight | 572.74 |
| Molecular Weight (Monoisotopic) | 572.3349 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | casearupestrin C |
| Smiles | C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](OC(=O)/C=C\C=C\CCCCC)[C@H](O)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC)O[C@@H]3OC(C)=O |
| Inchi | InChI=1S/C33H48O8/c1-8-10-11-12-13-14-15-16-27(36)40-28-22(4)32(6,18-17-21(3)9-2)26-20-24(35)19-25-30(38-7)41-31(39-23(5)34)33(25,26)29(28)37/h9,13-16,19,22,24,26,28-31,35,37H,2-3,8,10-12,17-18,20H2,1,4-7H3/b14-13+,16-15-/t22-,24+,26+,28-,29+,30+,31+,32-,33-/m1/s1 |
| Inchi Key | IIKQVONZJJQKFU-LMANASGISA-N |
| Molecular Species | NEUTRAL |
| Targets | 4.0 |
| Bioactivities | 4.0 |
| Np Likeness Score | 3.5 |
| Records Key | ['3, casearupestrin C'] |
| Records Name | [rel-(2R,5S,6S,8R,9R,10S,18R,19R)-19-acetoxy-18,19-epoxy-7-[(2'Z,4'E)-decadienoyloxy]-2,6-dihydroxy-18-methoxyclero-3,13(16),14-triene"]" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
