acompound

Showing entry for Myrtucommulone H

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0021270
Compound Name	Myrtucommulone H
Structure
Formula	C41H58O10
InchiKey	BHCDLVJZEUNTHT-FYYLOGMGSA-N
SMILES	CCCCCC(=O)c1c(O)c(c(c(c1O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)CC(C)C
Inchi	InChI=1S/C41H58O10/c1-14-15-16-17-22(42)26-29(43)24(21(18-19(2)3)25-32(46)38(6,7)36(50)39(8,9)33(25)47)30(44)27(31(26)45)23(20(4)5)28-34(48)40(10,11)37(51)41(12,13)35(28)49/h19-21,23,43-46,48H,14-18H2,1-13H3/t21-,23-/m1/s1
IUPAC	4-[(1R)-1-[3-hexanoyl-2,4,6-trihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
Molecular Weight	710.4
Pubchem Id	25058075
Chembl Id	CHEMBL452106

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	BXGT004082	Prostaglandin E synthase	reviewed		PTGES	-	300	-	-
reviewed	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	-	6600	-	-
reviewed	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	-	1300	-	-

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
O14684	BXGT004082	Prostaglandin E synthase	reviewed	-	PTGES	IC50	'='	300	nM
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'='	6600	nM
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'='	1300	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}