acompound

Showing entry for Saikosaponin f

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0050563
Compound Name	Saikosaponin f
Structure
Formula	C48H80O17
InchiKey	SXILFEBNQCRWAL-RDJVAXCRSA-N
SMILES	OCC1OC(OCC2OC(OC3CC[C@@]4(C(C3(C)C)CC[C@]3([C@@H]4CC=C4[C@@]3(C)CC([C@@]3([C@H]4CC(C)(C)CC3)CO)O)C)C)C(C(C2O[C@@H]2OC(C)C(C(C2O)O)O)O)O)C([C@H](C1O)O)O
Inchi	InChI=1S/C48H80O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9,22,24-42,49-59H,10-21H
IUPAC	(2S)-2-[6-[[(6aS,6bS,8aS,12aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]
Molecular Weight	928.54
Pubchem Id	44202895
Chembl Id	CHEMBL1705923

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

n.a

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

CHEMBL

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
O75164	BXGT005104	Lysine-specific demethylase 4A	reviewed	-	KDM4A	Potency	-	100000	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	32642	nM
O94782	BXGT005332	Ubiquitin carboxyl-terminal hydrolase 1	reviewed	Enzyme	USP1	Potency	-	7943	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01911	Bupleurum scorzonerifolium	Bupleurum scorzonerifolium	Medicinal Plant
BXGF04875	Bupleurum chinense	Bupleurum chinense	Medicinal Plant
BXGF04981	Bupleurum falcatum	Bupleurum falcatum	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}