acompound

Showing entry for Myrtucommulone A

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0050065
Compound Name	Myrtucommulone A
Structure
Formula	C38H52O10
InchiKey	BIHONVMOJSPPFL-RTBURBONSA-N
SMILES	Oc1c(c(O)c(c(c1[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)C(=O)C(C)C)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C
Inchi	InChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3/t18-,19-/m1/s1
IUPAC	5-hydroxy-2,2,6,6-tetramethyl-4-[(1R)-2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione
Molecular Weight	668.36
Pubchem Id	44587062
Chembl Id	CHEMBL508629

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

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	BXGT008837	Prostaglandin G/H synthase 1	reviewed	Enzyme	PTGS1	-	17000	-	-
reviewed	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	-	1800	-	-
reviewed	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	-	5000	-	-
reviewed	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	-	15000	-	-
reviewed	BXGT004082	Prostaglandin E synthase	reviewed		PTGES	-	1000	-	-
reviewed	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	-	3200	-	-

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
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'='	5000	nM
P23219	BXGT008837	Prostaglandin G/H synthase 1	reviewed	Enzyme	PTGS1	IC50	'='	17000	nM
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'='	3200	nM
O14684	BXGT004082	Prostaglandin E synthase	reviewed	-	PTGES	IC50	'='	1000	nM
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'='	15000	nM
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'='	1800	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03351	Corymbia scabrida	Corymbia scabrida	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}