acompound

Showing entry for (+)-cis-Khellactone

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0027965
Compound Name	(+)-cis-Khellactone
Structure
Formula	C14H14O5
InchiKey	HKXQUNNSKMWIKJ-DGCLKSJQSA-N
SMILES	O=c1ccc2c(o1)c1c(cc2)OC([C@@H]([C@@H]1O)O)(C)C
Inchi	InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13-/m1/s1
IUPAC	(9R,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
Molecular Weight	262.08
Pubchem Id	455821
Chembl Id	CHEMBL68727

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	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed		PTPN1	-	10	-	-

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
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	IC50	'='	10	ug.mL-1
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	Inhibition	'='	92	%
O89049	BXGT005293	Thioredoxin reductase 1, cytoplasmic	reviewed	-	Txnrd1	Potency	-	28183	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	29092	nM
O95398	BXGT005378	Rap guanine nucleotide exchange factor 3	reviewed	Enzyme modulator	RAPGEF3	Potency	-	44668	nM

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
BXGF00100	Lovage	Levisticum officinale	Herbs and Spices
BXGF02030	Angelica decursiva	Angelica decursiva	Medicinal Plant
BXGF05040	prionosciadium watsoni	prionosciadium watsoni	Others
BXGF05104	Angelica furcijuga	Angelica furcijuga	Medicinal Plant
BXGF05260	Peucedanum praeruptorum	Peucedanum praeruptorum	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}