acompound

Showing entry for 6-O-Acetyldihydrohelenalin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0013008
Compound Name	6-O-Acetyldihydrohelenalin
Structure
Formula	C17H22O5
InchiKey	NEIIKBWBBCJSQU-HESYKRBGSA-N
SMILES	CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C
Inchi	InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1
IUPAC	[(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate
Molecular Weight	306.15
Pubchem Id	442145
Chembl Id	CHEMBL425554

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	BXGT005729	Transcriptional activator Myb	reviewed		MYB	-	17701	-	-
reviewed	BXGT005729	Transcriptional activator Myb	reviewed		MYB	-	17710	-	-

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
P01103	BXGT005729	Transcriptional activator Myb	reviewed	-	MYB	IC50	'='	17710	nM
Q04206	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	IC100	'='	200	uM
P19838	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	IC100	'='	200	uM
Q00653	BXGT012541	Nuclear factor NF-kappa-B p100 subunit	reviewed	Transcription factor	NFKB2	IC100	'='	200	uM
P01103	BXGT005729	Transcriptional activator Myb	reviewed	-	MYB	IC50	'='	17701	nM
Q04206	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	IC100	'='	200	uM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01310	Arnica montana	Arnica montana	Medicinal Plant
BXGF03156	Arnica longifolia	Arnica longifolia	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}