acompound

Showing entry for Okadaic acid

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0001668
Compound Name	Okadaic acid
Structure
Formula	C44H68O13
InchiKey	QNDVLZJODHBUFM-MDZDMXLPSA-N
SMILES	CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1OC2(CCCCO2)CCC1C
Inchi	InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,
IUPAC	2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpr
Molecular Weight	805
Pubchem Id	5353844
Chembl Id	CHEMBL1613688

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
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	11	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	4	nM
Q7WZI7	BXGT017210	Shiga toxin 1 variant A subunit	unreviewed	-	stx1	Potency	'='	20046	nM
Q7WZI6	BXGT017209	Shiga toxin 1 variant B subunit	unreviewed	-	stx1	Potency	'='	20046	nM
P10636	BXGT007596	Microtubule-associated protein tau	reviewed	-	MAPT	Potency	'='	89	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00820	Mollusks		Aquatic foods

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}