acompound

Showing entry for Dimethyl Lithospermate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0017022
Compound Name	Dimethyl Lithospermate
Structure
Formula	C29H26O12
InchiKey	YAXTXMBBIHBGPZ-ZBBBDWFHSA-N
SMILES	COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c2c1[C@H](C(=O)OC)[C@H](O2)c1ccc(c(c1)O)O)O
Inchi	InChI=1S/C29H26O12/c1-38-28(36)22(12-14-3-7-17(30)20(33)11-14)40-23(35)10-6-15-4-9-19(32)27-24(15)25(29(37)39-2)26(41-27)16-5-8-18(31)21(34)13-16/h3-11,13,22,25-26,30-34H,12H2,1-2H3/b10-6+/t22-,25+,26-/m1/s1
IUPAC	methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate
Molecular Weight	566.14
Pubchem Id	70688393
Chembl Id	CHEMBL2048505

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	-	18520	-	-
reviewed	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	-	8230	-	-
reviewed	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	-	11650	-	-
reviewed	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	-	8150	-	-
reviewed	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	-	990	-	-
reviewed	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	-	670	-	-

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
P14780	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	Inhibition	'>'	30	%
P08254	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	IC50	'='	8150	nM
P39900	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	IC50	'='	670	nM
P39900	BXGT010148	Macrophage metalloelastase	reviewed	Enzyme	MMP12	Inhibition	'>'	30	%
P08253	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	Inhibition	'>'	30	%
P14780	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	IC50	'='	990	nM
P08254	BXGT006758	Stromelysin-1	reviewed	Enzyme	MMP3	Inhibition	'>'	30	%
P03956	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	Inhibition	'>'	30	%
P45452	BXGT010462	Collagenase 3	reviewed	Enzyme	MMP13	Inhibition	'>'	30	%
P03956	BXGT006120	Interstitial collagenase	reviewed	Enzyme	MMP1	IC50	'='	8230	nM
P45452	BXGT010462	Collagenase 3	reviewed	Enzyme	MMP13	IC50	'='	18520	nM
P08253	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	IC50	'='	11650	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03053	Arnebia guttata	Arnebia guttata	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}