Bioactive Compound Details
| BioID | bio2350 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL450100 |
| Molecular Formula | C48H76O20 |
| Molecular Weight | 973.12 |
| Molecular Weight (Monoisotopic) | 972.493 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | caryocaroside IV-9 |
| Smiles | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
| Inchi | InChI=1S/C48H76O20/c1-43(2)12-14-48(42(62)68-40-32(57)30(55)28(53)24(19-50)64-40)15-13-46(6)20(21(48)16-43)8-9-26-45(5)17-22(51)37(44(3,4)25(45)10-11-47(26,46)7)67-41-34(59)35(33(58)36(66-41)38(60)61)65-39-31(56)29(54)27(52)23(18-49)63-39/h8,21-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)/t21-,22-,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35-,36-,37-,39-,40-,41-,45-,46+,47+,48-/m0/s1 |
| Inchi Key | SSBSNRKCVRLAHE-NEEWOHJZSA-N |
| Molecular Species | ACID |
| Targets | 5.0 |
| Bioactivities | 5.0 |
| Np Likeness Score | 2.26 |
| Records Key | ['20, caryocarosideIV-9'] |
| Records Name | ['3-O-beta-D-galactopyranosyl-(1->3)-beta-D-glucuronopyranosyl-2-beta-hydroxyoleanolic acid-28-O-beta-D-glucopyranosyl ester'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
