acompound

Showing entry for Alisol A

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0032126
Compound Name	Alisol A
Structure
Formula	C30H50O5
InchiKey	HNOSJVWYGXOFRP-UNPOXIGHSA-N
SMILES	O[C@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C
Inchi	InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
IUPAC	(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular Weight	490.37
Pubchem Id	15558616
Chembl Id	CHEMBL467814

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	BXGT003942	Cocaine esterase	reviewed	Enzyme	CES2	-	100000	-	-

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
O00748	BXGT003942	Cocaine esterase	reviewed	Enzyme	CES2	IC50	'='	100000	nM
P23141	BXGT008830	Liver carboxylesterase 1	reviewed	Enzyme	CES1	Inhibition	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04955	Alisma orientalis	Alisma orientalis	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}