acompound

Showing entry for trans-Khellactone

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0039426
Compound Name	trans-Khellactone
Structure
Formula	C14H14O5
InchiKey	HKXQUNNSKMWIKJ-WCQYABFASA-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+/m0/s1
IUPAC	(9R,10S)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one
Molecular Weight	262.08
Pubchem Id	9992853
Chembl Id	CHEMBL72096

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

n.a

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

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
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	32642	nM
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	100000	nM
O89049	BXGT005293	Thioredoxin reductase 1, cytoplasmic	reviewed	-	Txnrd1	Potency	-	25118	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02030	Angelica decursiva	Angelica decursiva	Medicinal Plant
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}