Bioactive Compound Details
| BioID | bio1721 |
|---|---|
| Name | GUMMIFERAOSIDE C |
| ChEMBL ID | CHEMBL1077453 |
| Molecular Formula | C113H178O50 |
| Molecular Weight | 2336.62 |
| Molecular Weight (Monoisotopic) | 2335.1386 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | Gummiferaoside C |
| Smiles | C=C[C@](C)(CC/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@](C)(C=C)CC/C=C(\C)C(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@](C)(C=C)CC/C=C(/C)C(=O)O[C@H]3C[C@]4(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@H](O)C[C@]5(C)C(=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](C)[C@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@@H]4CC3(C)C)O[C@@H]2C)O[C@@H]1C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O |
| Inchi | InChI=1S/C113H178O50/c1-22-107(16,161-99-83(135)73(125)67(119)51(8)146-99)36-26-29-48(5)93(140)155-88-53(10)149-101(86(138)79(88)131)163-109(18,24-3)37-27-30-49(6)94(141)156-87-52(9)148-100(85(137)78(87)130)162-108(17,23-2)35-25-28-47(4)92(139)153-65-42-113(104(142)160-103-91(75(127)70(122)59(44-115)151-103)158-97-84(136)77(129)89(54(11)147-97)157-96-80(132)68(120)57(116)45-143-96)56(40-105(65,12)13)55-31-32-62-110(19)38-34-64(106(14,15)61(110)33-39-111(62,20)112(55,21)41-63(113)117)154-102-90(159-98-82(134)74(126)69(121)58(43-114)150-98)76(128)71(123)60(152-102)46-144-95-81(133)72(124)66(118)50(7)145-95/h22-24,28-31,50-54,56-91,95-103,114-138H,1-3,25-27,32-46H2,4-21H3/b47-28-,48-29+,49-30+/t50-,51-,52-,53-,54+,56+,57-,58-,59-,60-,61?,62-,63-,64+,65+,66+,67-,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,95-,96+,97+,98+,99+,100+,101+,102+,103+,107-,108-,109-,110+,111-,112-,113-/m1/s1 |
| Inchi Key | MGIDRSGNPPWHNL-FRNTXLGMSA-N |
| Molecular Species | None |
| Targets | 6.0 |
| Bioactivities | 7.0 |
| Np Likeness Score | None |
| Records Key | ['3', '3, Gummiferaoside C'] |
| Records Name | ['gummiferaoside C', '3-O-{beta-D-fucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosyl}-21-O-{(2E,6S)-6-O-{4-O-[(2E,6S)-2,6-dimethyl-6-O-(beta-D-quinovopyranosyl)octa-2,7-dienoyl]-4-O-[(2E,6S)-2,6-dimethyl-6-O-(beta-D-quinovopyranosyl)octa-2,7-dienoyl]-beta-D-quinovopyranosyl}-2,6-dimethylocta-2,7-dienoyl}acacic acid 28-O-beta-D-xylopyranosyl-(1->3)-R-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosylester'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
