acompound

Showing entry for Andrographolide

General Compound Information
BXGC Id	BXGC0015766
Compound Name	Andrographolide
Structure
Formula	C20H30O5
InchiKey	BOJKULTULYSRAS-OTESTREVSA-N
SMILES	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\[C@H](O)COC1=O)C
Inchi	InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1
IUPAC	(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Molecular Weight	350.21
Pubchem Id	5318517
Chembl Id	CHEMBL186141

Targets of Information Source

DrugBank

DB05767

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
P01375	BXGT005753	Tumor necrosis factor	reviewed	Signaling	TNF	investigational	-
P01584	BXGT005772	Interleukin-1 beta	reviewed	-	IL1B	investigational	-
P05231	BXGT006345	Interleukin-6	reviewed	-	IL6	investigational	-
Q00653	BXGT012541	Nuclear factor NF-kappa-B p100 subunit	reviewed	Transcription factor	NFKB2	investigational	-
P19838	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	investigational	-

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

50084419

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	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	-	49600	-	-

CHEMBL

CHEMBL186141

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
P31749	BXGT009574	RAC-alpha serine/threonine-protein kinase	reviewed	Kinase	AKT1	Activity	'='	36	%
P31749	BXGT009574	RAC-alpha serine/threonine-protein kinase	reviewed	Kinase	AKT1	Activity	'='	111	%
P31749	BXGT009574	RAC-alpha serine/threonine-protein kinase	reviewed	Kinase	AKT1	Activity	-	-	-
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	80	%
P31749	BXGT009574	RAC-alpha serine/threonine-protein kinase	reviewed	Kinase	AKT1	Inhibition	-	-	-
Q9YQ12	BXGT022394	Protease	unreviewed	-	protease	Inhibition	-	-	-
O43451	BXGT004594	Maltase-glucoamylase, intestinal	reviewed	Enzyme	MGAM	Activity	-	-	-
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	2660	nM
O43451	BXGT004594	Maltase-glucoamylase, intestinal	reviewed	Enzyme	MGAM	Inhibition	-	-	-
P19838	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	Activity	-	-	-
Q9H227	BXGT020447	Cytosolic beta-glucosidase	reviewed	Enzyme	GBA3	Inhibition	-	-	-
P31749	BXGT009574	RAC-alpha serine/threonine-protein kinase	reviewed	Kinase	AKT1	Activity	'='	177	%
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	25	%
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	2985	nM
P40763	BXGT010202	Signal transducer and activator of transcription 3	reviewed	Nucleic acid binding	STAT3	EC50	'>'	10000	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	84	%
Q04206	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	Inhibition	-	-	-
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	8	%
Q9WKE8	BXGT021921	Reverse transcriptase	unreviewed	-	reverse	Inhibition	-	-	-
P31749	BXGT009574	RAC-alpha serine/threonine-protein kinase	reviewed	Kinase	AKT1	Activity	'='	127	%
P19838	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	IC50	'='	49600	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
BXGF00369	Sacred lotus	Nelumbo nucifera	Vegetables
BXGF01716	Mentha canadensis	Mentha canadensis	Medicinal Plant
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}