acompound

Showing entry for 3a,11a-dihydroxy-4''''-imino-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)spiro[perhydrocyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2''''-(tetrahydro[1,3]thiazolane)]-13a-carbaldehyde

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0044858
Compound Name	3a,11a-dihydroxy-4''''-imino-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)spiro[perhydrocyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2''''-(tetrahydro[1,3]thiazolane)]-13a-carbaldehyde
Structure
Formula	C31H42N2O8S
InchiKey	JHKLDCGHXADNGS-DJHKYUSNSA-N
SMILES	O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SCC(=N)N1)C
Inchi	InChI=1S/C31H42N2O8S/c1-16-11-30(33-24(32)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-34)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,15-16,18-23,26,36-37H,3-8,10-14H2,1-2H3,(H2,32,33)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,2
IUPAC
Molecular Weight	602.27
Pubchem Id	44387914
Chembl Id	CHEMBL175806

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

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	BXGT006295	Sodium/potassium-transporting ATPase subunit alpha-1	reviewed		ATP1A1	-	68	-	-

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
P05024	BXGT006295	Sodium/potassium-transporting ATPase subunit alpha-1	reviewed	-	ATP1A1	IC50	'='	68	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04488	Calotropis procera	Calotropis procera	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}