acompound

Showing entry for Lithospermic Acid

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0018442
Compound Name	Lithospermic Acid
Structure
Formula	C27H22O12
InchiKey	UJZQBMQZMKFSRV-RGKBJLTCSA-N
SMILES	O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O
Inchi	InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1
IUPAC	(2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
Molecular Weight	538.11
Pubchem Id	6441498
Chembl Id	CHEMBL518243

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	BXGT005689	Carbonic anhydrase 1	reviewed		CA1	>10000	-	-	-
reviewed	BXGT005690	Carbonic anhydrase 2	reviewed		CA2	>10000	-	-	-
reviewed	BXGT008802	Carbonic anhydrase 4	reviewed		CA4	101	-	-	-
reviewed	BXGT010364	Carbonic anhydrase 7	reviewed		CA7	268	-	-	-
reviewed	BXGT004601	Carbonic anhydrase 12	reviewed		CA12	4.8	-	-	-
reviewed	BXGT009724	72 kDa type IV collagenase	reviewed		Mmp2	-	10200	-	-

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
P33436	BXGT009724	72 kDa type IV collagenase	reviewed	-	Mmp2	IC50	'='	10200	nM
O43570	BXGT004601	Carbonic anhydrase 12	reviewed	-	CA12	Ki	'='	4	nM
P00915	BXGT005689	Carbonic anhydrase 1	reviewed	-	CA1	Ki	'>'	10000	nM
P00918	BXGT005690	Carbonic anhydrase 2	reviewed	-	CA2	Ki	'>'	10000	nM
P43166	BXGT010364	Carbonic anhydrase 7	reviewed	-	CA7	Ki	'='	268	nM
P22748	BXGT008802	Carbonic anhydrase 4	reviewed	-	CA4	Ki	'='	101	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00111	Cornmint	Mentha arvensis	Herbs and Spices
BXGF01134	Arnebia euchroma	Arnebia euchroma	Medicinal Plant
BXGF01230	Lithospermum erythrorhizon	Lithospermum erythrorhizon	Medicinal Plant
BXGF01361	Lycopus europaeus	Lycopus europaeus	Medicinal Plant
BXGF01716	Mentha canadensis	Mentha canadensis	Medicinal Plant
BXGF02726	Clerodendranthus spicatus	Clerodendranthus spicatus	Others
BXGF03053	Arnebia guttata	Arnebia guttata	Medicinal Plant
BXGF04106	Salvia przewalskii	Salvia przewalskii	Medicinal Plant
BXGF04698	Isodon rubescens	Isodon rubescens	Others
BXGF05526	Salvia miltiorrhiza	Salvia miltiorrhiza	Medicinal Plant
BXGF05555	Anchusa officinalis	Anchusa officinalis	Medicinal Plant
BXGF06068	Lithospermum officinale	Lithospermum officinale	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}