acompound

Showing entry for METHYL DEHYDROABIETATE

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0029368
Compound Name	METHYL DEHYDROABIETATE
Structure
Formula	C21H30O2
InchiKey	PGZCJOPTDHWYES-HMXCVIKNSA-N
SMILES	COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
Inchi	InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1
IUPAC	methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Molecular Weight	314.22
Pubchem Id	14697
Chembl Id	CHEMBL12798

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
P0C6X7	BXGT007440	Replicase polyprotein 1ab	reviewed	-	rep	Inhibition	'='	46	%
P0C6X7	BXGT007440	Replicase polyprotein 1ab	reviewed	-	rep	IC50	'='	207000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01856	Aquilaria sinensis	Aquilaria sinensis	Medicinal Plant
BXGF04664	Torreya nucifera	Torreya nucifera	Medicinal Plant
BXGF05852	Ixora chinensis	Ixora chinensis	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}