Bioactive Compound Details
| BioID | bio997 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL455058 |
| Molecular Formula | C31H46O8 |
| Molecular Weight | 546.7 |
| Molecular Weight (Monoisotopic) | 546.3193 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | acinospesigenin-C |
| Smiles | COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@H]2C1 |
| Inchi | InChI=1S/C31H46O8/c1-26(25(38)39-6)9-11-31(24(36)37)12-10-29(4)17(18(31)14-26)13-19(33)22-27(2)15-20(34)23(35)28(3,16-32)21(27)7-8-30(22,29)5/h13,16,18-23,33-35H,7-12,14-15H2,1-6H3,(H,36,37)/t18-,19-,20+,21-,22-,23+,26+,27+,28+,29-,30-,31+/m1/s1 |
| Inchi Key | HZHAFXOYSFFNOQ-VDJWNIPJSA-N |
| Molecular Species | ACID |
| Targets | 1.0 |
| Bioactivities | 1.0 |
| Np Likeness Score | 3.23 |
| Records Key | ['3, acinospesigenin-C'] |
| Records Name | ['olean-12-en-23-al-2 beta,3 beta,11alpha-trihydroxy-30-methoxycarbonyl-28-oic acid'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
