Bioactive Compound Details
| BioID | bio1081 |
|---|---|
| Name | CLEMATOCHINENOSIDE C |
| ChEMBL ID | CHEMBL1171252 |
| Molecular Formula | C104H162O57 |
| Molecular Weight | 2324.38 |
| Molecular Weight (Monoisotopic) | 2322.9778 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar11 |
| Target Name | Proto-oncogene c-RAF (c-RAF) |
| Synonyms | Clematochinenoside C |
| Smiles | COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@@H]8CC=C8[C@@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)CC[C@]89C)[C@]7(C)CO)OC[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1O |
| Inchi | InChI=1S/C104H162O57/c1-36-56(113)64(121)72(129)87(143-36)142-34-51-82(156-92-74(131)66(123)60(117)45(27-105)146-92)70(127)78(135)93(152-51)159-84-63(120)46(28-106)147-97(86(84)154-55(112)16-12-39-11-14-44(138-10)42(110)25-39)157-81-48(30-108)149-91(77(134)69(81)126)150-50-33-141-89(71(128)62(50)119)158-83-58(115)38(3)145-95(79(83)136)160-85-59(116)43(111)31-139-96(85)153-54-18-19-100(6)52(101(54,7)35-109)17-20-103(9)53(100)15-13-40-41-26-99(4,5)21-23-104(41,24-22-102(40,103)8)98(137)161-94-75(132)67(124)61(118)49(151-94)32-140-88-76(133)68(125)80(47(29-107)148-88)155-90-73(130)65(122)57(114)37(2)144-90/h11-14,16,25,36-38,41,43,45-54,56-97,105-111,113-136H,15,17-24,26-35H2,1-10H3/b16-12+/t36-,37-,38-,41-,43+,45+,46+,47+,48+,49+,50+,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-,92-,93-,94-,95-,96-,97-,100-,101-,102+,103+,104-/m0/s1 |
| Inchi Key | JMQASNOHJLGJPA-XZZXHIFASA-N |
| Molecular Species | None |
| Targets | 2.0 |
| Bioactivities | 2.0 |
| Np Likeness Score | None |
| Records Key | ['3, Clematochinenoside C'] |
| Records Name | ['3-O-alpha-L-rhamnopyranosyl-(1-6)-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosyl-(1-3)-[(2-O-isoferuloyl)-beta-D-glucopyranosyl]-(1-4)-beta-D-glucopyranosyl-(1-4)-beta-D-ribopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl hederagenin 28-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
