acompound

Showing entry for Dehydroandrographolide

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0019593
Compound Name	Dehydroandrographolide
Structure
Formula	C20H28O4
InchiKey	XMJAJFVLHDIEHF-XKZZETQMSA-N
SMILES	OC[C@]1(C)[C@H](O)CC[C@@]2(C1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C
Inchi	InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16?,17-,19+,20+/m1/s1
IUPAC	4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
Molecular Weight	332.2
Pubchem Id	9905648
Chembl Id	CHEMBL1326087

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	-	25929	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	16360	nM
Q962Y6	BXGT019597	Thioredoxin glutathione reductase	unreviewed	-	TGR	Potency	'='	50118	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	18356	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	5	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	1458	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04920	Aconitum carmichaeli	Aconitum carmichaeli	Medicinal Plant
BXGF05115	Andrographis paniculata	Andrographis paniculata	Medicinal Plant
BXGF05365	Aconitum carmichaelii	Aconitum carmichaelii	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}