acompound

Showing entry for bryonolic acid

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0022289
Compound Name	bryonolic acid
Structure
Formula	C30H48O3
InchiKey	BHVJSLPLFOAMEV-FPLINDMSSA-N
SMILES	O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C
Inchi	InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27+,28+,29+,30-/m0/s1
IUPAC	(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
Molecular Weight	456.36
Pubchem Id	472768
Chembl Id	CHEMBL482596

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
Q60795	BXGT016000	Nuclear factor erythroid 2-related factor 2	reviewed	-	Nfe2l2	Activity	-	-	-
Q60795	BXGT016000	Nuclear factor erythroid 2-related factor 2	reviewed	-	Nfe2l2	FC	'='	11	-
P31210	BXGT009513	Aldo-keto reductase family 1 member D1	reviewed	-	Akr1d1	Activity	-	-	-
Q60795	BXGT016000	Nuclear factor erythroid 2-related factor 2	reviewed	-	Nfe2l2	FC	'='	1	-
Q60795	BXGT016000	Nuclear factor erythroid 2-related factor 2	reviewed	-	Nfe2l2	FC	'='	1	-
Q60795	BXGT016000	Nuclear factor erythroid 2-related factor 2	reviewed	-	Nfe2l2	FC	'='	1	-
Q60795	BXGT016000	Nuclear factor erythroid 2-related factor 2	reviewed	-	Nfe2l2	FC	'='	3	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01357	Ampelopsis japonica	Ampelopsis japonica	Medicinal Plant
BXGF03319	Trichosanthes kirilowii	Trichosanthes kirilowii	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}