acompound

Showing entry for Berkeleyone A

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0029554
Compound Name	Berkeleyone A
Structure
Formula	C26H38O6
InchiKey	NNHHTFDBMMPBSL-JFPRQHOTSA-N
SMILES	COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@](C1=C)(C)C[C@@H]1[C@]2(C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)O
Inchi	InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1
IUPAC
Molecular Weight	446.27
Pubchem Id	57391090
Chembl Id	CHEMBL1911627

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

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
A0A1E1FFL0	BXGT000723	PrhA	reviewed	prhA	-	-	-	-	-

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	BXGT005772	Interleukin-1 beta	reviewed		IL1B	-	2700	-	-

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
P01584	BXGT005772	Interleukin-1 beta	reviewed	-	IL1B	IC50	'='	2700	nM
P29466	BXGT009349	Caspase-1	reviewed	Enzyme	CASP1	Inhibition	'='	68	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01956	Helianthus pumilus	Helianthus pumilus	Others
BXGF02041	Stemona parviflora	Stemona parviflora	Others
BXGF04202	Clibadium microcephalum	Clibadium microcephalum	Others
BXGF05019	Schkuhria anthemoidea	Schkuhria anthemoidea	Others
BXGF05176	Leucas aspera	Leucas aspera	Medicinal Plant
BXGF06191	Globularia nudicaulis	Globularia nudicaulis	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}