Bioactive Compound Details
| BioID | bio355 |
|---|---|
| Name | GRANDIBRACTEOSIDE C |
| ChEMBL ID | CHEMBL504010 |
| Molecular Formula | C79H122N2O37 |
| Molecular Weight | 1691.82 |
| Molecular Weight (Monoisotopic) | 1690.7726 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | grandibracteoside C |
| Smiles | CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)[C@@H](OC(=O)c7ccccc7N)C[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
| Inchi | InChI=1S/C79H122N2O37/c1-29-47(88)55(96)63(116-67-57(98)48(89)36(86)27-104-67)71(106-29)105-28-40-52(93)53(94)46(81-31(3)85)66(111-40)113-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(112-65(102)32-13-11-12-14-35(32)80)23-79(34,43(87)22-78(33,77)10)73(103)118-72-64(56(97)50(91)38(25-83)110-72)117-70-60(101)62(115-69-59(100)54(95)49(90)37(24-82)108-69)61(30(2)107-70)114-68-58(99)51(92)39(26-84)109-68/h11-15,29-30,34,36-64,66-72,82-84,86-101H,16-28,80H2,1-10H3,(H,81,85)/t29-,30+,34+,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-,66+,67+,68+,69+,70+,71-,72+,76+,77-,78-,79-/m1/s1 |
| Inchi Key | CULDVLACEXGGFA-JBVMUASZSA-N |
| Molecular Species | None |
| Targets | 3.0 |
| Bioactivities | 3.0 |
| Np Likeness Score | None |
| Records Key | ['3, grandibracteoside C'] |
| Records Name | ['3-O-[beta-xylopyranosyl-(1f2)-beta-D-fucopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-21-O-[2-aminobenzoyl]-28-O-(R-L-arabinofuranosyl-(1->4)-[beta-D-glucopyranosyl(1->3)]-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosylacacic acid'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
