acompound

Showing entry for alisol B

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0036595
Compound Name	alisol B
Structure
Formula	C30H48O4
InchiKey	GBJKHDVRXAVITG-UNPOXIGHSA-N
SMILES	O[C@H]1CC2=C(CC[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)[C@@H](C[C@@H]([C@H]1OC1(C)C)O)C
Inchi	InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)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/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
IUPAC	(5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular Weight	472.36
Pubchem Id	15558620
Chembl Id	CHEMBL2059712

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
P04191	BXGT006170	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	reviewed	-	ATP2A1	Kd	'='	27000	nM

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}