Bioactive Compound Details
| BioID | bio675 |
|---|---|
| Name | PITHELUCOSIDE C |
| ChEMBL ID | CHEMBL428595 |
| Molecular Formula | C80H128O39 |
| Molecular Weight | 1713.87 |
| Molecular Weight (Monoisotopic) | 1712.8033 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | pithelucoside C |
| Smiles | C/C(=C\CO)CC/C=C(\CO)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 |
| Inchi | InChI=1S/C80H128O39/c1-31(18-21-81)12-11-13-34(25-82)66(103)113-46-24-80(74(104)119-73-65(56(97)50(91)39(27-84)111-73)118-71-61(102)63(116-70-60(101)53(94)49(90)38(26-83)109-70)62(33(3)108-71)115-69-58(99)51(92)40(28-85)110-69)36(22-75(46,4)5)35-14-15-43-77(8)19-17-45(76(6,7)42(77)16-20-78(43,9)79(35,10)23-44(80)87)114-68-59(100)54(95)52(93)41(112-68)30-106-72-64(55(96)47(88)32(2)107-72)117-67-57(98)48(89)37(86)29-105-67/h13-14,18,32-33,36-65,67-73,81-102H,11-12,15-17,19-30H2,1-10H3/b31-18+,34-13+/t32-,33+,36+,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-,67+,68+,69+,70+,71+,72-,73+,77+,78-,79-,80-/m1/s1 |
| Inchi Key | JHZVFJMFGDOVNY-LCKSLHJQSA-N |
| Molecular Species | None |
| Targets | 6.0 |
| Bioactivities | 6.0 |
| Np Likeness Score | None |
| Records Key | ['3, pithelucoside C'] |
| Records Name | ['21-O-8-hydroxy-2E-hydroxymethyl-6E-methyl-2,6-octadienoyl-3-O-beta-D-xylopyranosyl-(lf2)-beta-D-fucopyranosyl-(1f6)-beta-D-glucopyranosylacacic acid 28-O-alpha-L-arabinofuranosyl-(lf4)-[beta-D-glucopyranosyl-(lf3)]-alpha-L-rhamnopyranosyl-(lf2)-beta-D-glucopyranosyl ester'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
