Showing entry for (2S,3S,4S,5R,6R)-6-[[(4S,6Bs,8R,9R)-9-Acetyloxy-8-Hydroxy-4,8A-Bis(Hydroxymethyl)-4,6A,6B,11,11,14B-Hexamethyl-10-[(E)-2-Methylbut-2-Enoyl]Oxy-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-4-Hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0053169
Compound Name(2S,3S,4S,5R,6R)-6-[[(4S,6Bs,8R,9R)-9-Acetyloxy-8-Hydroxy-4,8A-Bis(Hydroxymethyl)-4,6A,6B,11,11,14B-Hexamethyl-10-[(E)-2-Methylbut-2-Enoyl]Oxy-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-4-Hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy
Structure
FormulaC55H86O24
InchiKeyAXNVHPCVMSNXNP-YSYFQUGBSA-N
SMILESOC[C@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)OC2CCC3(C([C@@]2(C)CO)CCC2(C3CC=C3[C@@]2(C)C[C@H](C2(C3CC(C)(C)C([C@@H]2OC(=O)C)OC(=O)/C(=C/C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InchiInChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(6
IUPAC(2S,3S,4S,5R,6R)-6-[[(4S,6bS,8R,9R)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy
Molecular Weight1130.55
Pubchem Id16211024
Chembl IdCHEMBL1875956
Targets of Information Source
DrugBank n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
PDB n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Binding DB 80094
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
reviewed BXGT018937 Beta-galactosidase reviewed lacZ - >66600 - -
reviewed BXGT010880 C-C chemokine receptor type 6 reviewed G-protein coupled receptor CCR6 - 16400 - -
reviewed BXGT010880 C-C chemokine receptor type 6 reviewed G-protein coupled receptor CCR6 - 7820 - -
reviewed BXGT009829 Apelin receptor reviewed G-protein coupled receptor APLNR - 9070 - -
CHEMBL CHEMBL1875956
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
P51684 BXGT010880 C-C chemokine receptor type 6 reviewed G-protein coupled receptor CCR6 IC50 '=' 7820 nM
P35414 BXGT009829 Apelin receptor reviewed G-protein coupled receptor APLNR IC50 '=' 9070 nM
P32302 BXGT009619 C-X-C chemokine receptor type 5 reviewed G-protein coupled receptor CXCR5 IC50 '=' 9456 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF04848 Aesculus chinensis Aesculus chinensis Medicinal Plant
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease