acompound

Showing entry for 4-[(E)-2-[(1R,4As,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

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0026906
Compound Name	4-[(E)-2-[(1R,4As,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
Structure
Formula	C20H28O4
InchiKey	XMJAJFVLHDIEHF-CRBRZBHVSA-N
SMILES	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=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,4aS,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	5708351
Chembl Id	CHEMBL361568

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	-	44668	nM
O43451	BXGT004594	Maltase-glucoamylase, intestinal	reviewed	Enzyme	MGAM	Inhibition	'='	16	%
P27695	BXGT009199	DNA-(apurinic or apyrimidinic site) lyase	reviewed	-	APEX1	Potency	-	31622	nM
Q03431	BXGT012714	Parathyroid hormone/parathyroid hormone-related peptide receptor	reviewed	G-protein coupled receptor	PTH1R	Potency	-	50118	nM
Q04206	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	Inhibition	-	-	-
Q9H227	BXGT020447	Cytosolic beta-glucosidase	reviewed	Enzyme	GBA3	Inhibition	-	-	-
Q962Y6	BXGT019597	Thioredoxin glutathione reductase	unreviewed	-	TGR	Potency	'='	39810	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	'='	63095	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	20596	nM
Q9UBT6	BXGT021664	DNA polymerase kappa	reviewed	-	POLK	Potency	-	89125	nM
Q9UNA4	BXGT021785	DNA polymerase iota	reviewed	-	POLI	Potency	-	89125	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	29092	nM
O75164	BXGT005104	Lysine-specific demethylase 4A	reviewed	-	KDM4A	Potency	-	89125	nM
P19838	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	Inhibition	-	-	-
P19838	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04906	Andrographis herba	Andrographis herba	Others
BXGF05115	Andrographis paniculata	Andrographis paniculata	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}