acompound

Showing entry for Simalikalactone D

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0042513
Compound Name	Simalikalactone D
Structure
Formula	C25H34O9
InchiKey	OKIKYYZNNZCZRX-ZPUVFWQWSA-N
SMILES	CC[C@H](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)C
Inchi	InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1
IUPAC
Molecular Weight	478.22
Pubchem Id	15161842
Chembl Id	CHEMBL480882

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
P05107	BXGT006316	Integrin beta-2	reviewed	Receptor	ITGB2	IC50	'>'	25	ug.mL-1
P05362	BXGT006350	Intercellular adhesion molecule 1	reviewed	-	ICAM1	IC50	'>'	25	ug.mL-1
P20701	BXGT008591	Integrin alpha-L	reviewed	-	ITGAL	IC50	'>'	25	ug.mL-1
P05107	BXGT006316	Integrin beta-2	reviewed	Receptor	ITGB2	MIC	'='	0	ug.mL-1
P05362	BXGT006350	Intercellular adhesion molecule 1	reviewed	-	ICAM1	MIC	'='	0	ug.mL-1
P20701	BXGT008591	Integrin alpha-L	reviewed	-	ITGAL	MIC	'='	0	ug.mL-1

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03165	Simaba multiflora	Simaba multiflora	Others
BXGF05960	Leitneria floridana	Leitneria floridana	Others

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}