acompound

Showing entry for Macrathoin F

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0044075
Compound Name	Macrathoin F
Structure
Formula	C26H26O12
InchiKey	VEBNYMXKXIIGFX-KBXRYBNXSA-N
SMILES	COC(=O)C1(O)CC(OC(=O)/C=C/c2ccc(c(c2)O)O)C(C(C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O
Inchi	InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+
IUPAC	methyl 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
Molecular Weight	530.14
Pubchem Id	5319161
Chembl Id	CHEMBL2048502

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	BXGT010462	Collagenase 3	reviewed	Enzyme	MMP13	-	7620	-	-
reviewed	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	-	3880	-	-
reviewed	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	-	16320	-	-
reviewed	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	-	10360	-	-
reviewed	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	-	11610	-	-
reviewed	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	-	1200	-	-

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
P08253	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	IC50	'='	3880	nM
P08254	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	IC50	'='	10360	nM
P08254	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	Inhibition	'>'	30	%
P14780	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	Inhibition	'>'	30	%
P45452	BXGT010462	Collagenase 3	reviewed	Enzyme	MMP13	IC50	'='	7620	nM
P03956	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	IC50	'='	16320	nM
P03956	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	Inhibition	'>'	30	%
P08253	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	Inhibition	'>'	30	%
P39900	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	Inhibition	'>'	30	%
P14780	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	IC50	'='	11610	nM
P39900	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	IC50	'='	1200	nM
P45452	BXGT010462	Collagenase 3	reviewed	Enzyme	MMP13	Inhibition	'>'	30	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00948	Artemisia apiacea	Artemisia apiacea	Medicinal Plant
BXGF01973	Lonicera japonica	Lonicera japonica	Medicinal Plant
BXGF04271	Artemisia annua	Artemisia annua	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}