Bioactive Compound Details
| BioID | bio2783 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL509211 |
| Molecular Formula | C31H40O11 |
| Molecular Weight | 588.65 |
| Molecular Weight (Monoisotopic) | 588.2571 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | 9-Deacetyltaxayuntin E |
| Smiles | CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](O)[C@]12C |
| Inchi | InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(35)25(36)29(6)20(40-16(2)32)12-21-31(14-39-21,42-17(3)33)24(29)26(30)41-27(37)18-10-8-7-9-11-18/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31-/m0/s1 |
| Inchi Key | PASDVCKTUINXST-LPRGFTSCSA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 1.0 |
| Np Likeness Score | 2.99 |
| Records Key | ['Taxuspinanane F'] |
| Records Name | ['9-Deacetyltaxayuntin E'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
