acompound

Showing entry for Methyl Rosmarinate

General Compound Information
BXGC Id	BXGC0021834
Compound Name	Methyl Rosmarinate
Structure
Formula	C19H18O8
InchiKey	XHALVRQBZGZHFE-BBOMDTFKSA-N
SMILES	COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
Inchi	InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1
IUPAC	methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
Molecular Weight	374.1
Pubchem Id	6479915
Chembl Id	CHEMBL241405

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

50210054

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	BXGT009724	72 kDa type IV collagenase	reviewed		Mmp2	-	>100000	-	-
reviewed	BXGT010462	Collagenase 3	reviewed	Enzyme	MMP13	-	29030	-	-
reviewed	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	-	14740	-	-
reviewed	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	-	3580	-	-
reviewed	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	-	28260	-	-
reviewed	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	-	610	-	-
reviewed	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	-	2750	-	-
reviewed	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	-	14700	-	-

CHEMBL

CHEMBL241405

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
P03956	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	IC50	'='	14700	nM
P08253	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	IC50	'='	3580	nM
P14780	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	IC50	'='	610	nM
P08253	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	Inhibition	'>'	30	%
P33436	BXGT009724	72 kDa type IV collagenase	reviewed	-	Mmp2	IC50	'>'	100000	nM
P45452	BXGT010462	Collagenase 3	reviewed	Enzyme	MMP13	IC50	'='	29030	nM
P14780	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	Inhibition	'>'	30	%
P45452	BXGT010462	Collagenase 3	reviewed	Enzyme	MMP13	Inhibition	'>'	30	%
P03956	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	IC50	'='	14740	nM
P39900	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	Inhibition	'>'	30	%
P39900	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	IC50	'='	2750	nM
P08254	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	IC50	'='	28260	nM
P03956	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	Inhibition	'>'	30	%
P08254	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	Inhibition	'>'	30	%
P03956	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	Inhibition	'='	58	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00001	Angelica	Angelica keiskei	Herbs and Spices
BXGF00075	Black crowberry	Empetrum nigrum	Fruits
BXGF00168	Winter savory	Satureja montana	Herbs and Spices
BXGF00910	Glechoma longituba	Glechoma longituba	Medicinal Plant
BXGF00917	Rauvolfia tetraphylla	Rauvolfia tetraphylla	Medicinal Plant
BXGF01880	Stevia salicifolia	Stevia salicifolia	Others
BXGF02228	Pterocaulon rugosum	Pterocaulon rugosum	Others
BXGF02348	Physalis angulata	Physalis angulata	Medicinal Plant
BXGF02889	Salvia prionitis	Salvia prionitis	Medicinal Plant
BXGF02977	Jateorhiza palmata	Jateorhiza palmata	Medicinal Plant
BXGF03016	Ephedra lomatolepis	Ephedra lomatolepis	Others
BXGF03053	Arnebia guttata	Arnebia guttata	Medicinal Plant
BXGF03172	Picradeniopsis oppositifolia	Picradeniopsis oppositifolia	Others
BXGF03252	Tetraria capillaris	Tetraria capillaris	Others
BXGF03292	Maytenus guianensis	Maytenus guianensis	Others
BXGF03314	Saussurea triangulata	Saussurea triangulata	Others
BXGF03324	Phleum africanum	Phleum africanum	Others
BXGF03338	Lindera umbellata	Lindera umbellata	Medicinal Plant
BXGF03341	Lycopus lucidus	Lycopus lucidus	Medicinal Plant
BXGF03347	Stephania succifera	Stephania succifera	Medicinal Plant
BXGF03375	Clausena indica	Clausena indica	Human Edible Plant
BXGF03390	Gentiana olivieri	Gentiana olivieri	Medicinal Plant
BXGF03403	Vernonia serratuloides	Vernonia serratuloides	Others
BXGF03458	Ardisia macrocarpa	Ardisia macrocarpa	Human Edible Plant
BXGF03470	Chlorophytum malayense	Chlorophytum malayense	Medicinal Plant
BXGF03482	Gnetum cleistostachyum	Gnetum cleistostachyum	Others
BXGF03529	Pinus thunbergii	Pinus thunbergii	Medicinal Plant
BXGF03543	Teucrium alyssifolium	Teucrium alyssifolium	Others
BXGF03559	Orthosiphon stamineus	Orthosiphon stamineus	Medicinal Plant
BXGF03568	Senecio grandiflorus	Senecio grandiflorus	Others
BXGF03577	Zephyranthes carinata	Zephyranthes carinata	Medicinal Plant
BXGF03597	Angelica ursina	Angelica ursina	Medicinal Plant
BXGF03606	Pinus halepensis	Pinus halepensis	Medicinal Plant
BXGF04122	Glechoma grandis	Glechoma grandis	Medicinal Plant
BXGF04163	Isodon serra	Isodon serra	Others
BXGF05110	Euonymus maackii	Euonymus maackii	Others
BXGF05204	Erigeron breviscapus	Erigeron breviscapus	Medicinal Plant
BXGF05526	Salvia miltiorrhiza	Salvia miltiorrhiza	Medicinal Plant
BXGF05550	Morus yunnanensis	Morus yunnanensis	Others
BXGF05821	Nicotiana gossei	Nicotiana gossei	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}