acompound

Showing entry for Actein

General Compound Information
BXGC Id	BXGC0053544
Compound Name	Actein
Structure
Formula	C37H56O11
InchiKey	NEWMWGLPJQHSSQ-PSDKAYTQSA-N
SMILES	CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)O[C@@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
Inchi	InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28
IUPAC
Molecular Weight	676.38
Pubchem Id	10032468
Chembl Id	CHEMBL3391990

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

CHEMBL3391990

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
P37231	BXGT009972	Peroxisome proliferator-activated receptor gamma	reviewed	Nuclear receptor	PPARG	Potency	-	28183	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	84126	nM
P16473	BXGT008234	Thyrotropin receptor	reviewed	G-protein coupled receptor	TSHR	Potency	'='	1000	nM
P11473	BXGT007709	Vitamin D3 receptor	reviewed	Nuclear receptor	VDR	Potency	-	7943	nM
P03372	BXGT006059	Estrogen receptor	reviewed	Nuclear receptor	ESR1	Potency	-	50118	nM
P04062	BXGT006140	Lysosomal acid glucosylceramidase	reviewed	-	GBA	Potency	-	19952	nM
Q03181	BXGT012701	Peroxisome proliferator-activated receptor delta	reviewed	Nuclear receptor	PPARD	Potency	-	39810	nM
P10275	BXGT007552	Androgen receptor	reviewed	Nuclear receptor	AR	Potency	-	3981	nM
P03372	BXGT006059	Estrogen receptor	reviewed	Nuclear receptor	ESR1	Potency	-	39810	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	'='	89125	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	14125	nM
P10145	BXGT007542	Interleukin-8	reviewed	Signaling	CXCL8	Potency	-	42163	nM
P19793	BXGT008515	Retinoic acid receptor RXR-alpha	reviewed	Nuclear receptor	RXRA	Potency	-	11220	nM
P25779	BXGT009067	Cruzipain	reviewed	-		Potency	'='	10000	nM
P51449	BXGT010846	Nuclear receptor ROR-gamma	reviewed	Nuclear receptor	RORC	Potency	-	33491	nM
P19793	BXGT008515	Retinoic acid receptor RXR-alpha	reviewed	Nuclear receptor	RXRA	Potency	-	12589	nM
Q03181	BXGT012701	Peroxisome proliferator-activated receptor delta	reviewed	Nuclear receptor	PPARD	Potency	-	15848	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	33491	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	35481	nM
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Potency	-	44668	nM
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Potency	-	35481	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02024	Actaea dahurica	Actaea dahurica	Human Edible Plant
BXGF02143	Actaea cimicifuga	Actaea cimicifuga	Medicinal Plant
BXGF04402	Actaea simplex	Actaea simplex	Others

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}