Bioactive Compound Details
| BioID | bio2227 |
|---|---|
| Name | PORSAPOGENIN 9 |
| ChEMBL ID | CHEMBL506883 |
| Molecular Formula | C86H138O42 |
| Molecular Weight | 1844.01 |
| Molecular Weight (Monoisotopic) | 1842.8663 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | Porsapogenin 9 |
| Smiles | C=C[C@](C)(CC/C=C(\C)C(=O)O[C@H]1C[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O |
| Inchi | InChI=1S/C86H138O42/c1-14-82(10,128-76-64(108)55(99)48(92)33(3)114-76)21-15-16-32(2)70(110)121-47-26-86(79(111)127-78-69(59(103)52(96)40(28-88)119-78)126-75-65(109)67(124-74-63(107)56(100)51(95)39(27-87)117-74)66(35(5)116-75)123-73-61(105)53(97)41(29-89)118-73)37(24-80(47,6)7)36-17-18-44-83(11)22-20-46(81(8,9)43(83)19-23-84(44,12)85(36,13)25-45(86)91)122-72-62(106)57(101)54(98)42(120-72)31-113-77-68(58(102)49(93)34(4)115-77)125-71-60(104)50(94)38(90)30-112-71/h14,16-17,33-35,37-69,71-78,87-109H,1,15,18-31H2,2-13H3/b32-16+/t33-,34-,35+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82-,83+,84-,85-,86-/m1/s1 |
| Inchi Key | CDUBMGLWDMHRDS-AHQAUBLKSA-N |
| Molecular Species | None |
| Targets | 1.0 |
| Bioactivities | 1.0 |
| Np Likeness Score | None |
| Records Key | ['12'] |
| Records Name | ['porsapogenin 9'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
