acompound

Showing entry for Isosafrole

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0016124
Compound Name	Isosafrole
Structure
Formula	C10H10O2
InchiKey	VHVOLFRBFDOUSH-NSCUHMNNSA-N
SMILES	C/C=C/c1ccc2c(c1)OCO2
Inchi	InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
IUPAC	5-[(E)-prop-1-enyl]-1,3-benzodioxole
Molecular Weight	162.07
Pubchem Id	637796
Chembl Id	CHEMBL487603

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	BXGT021373	Protein LANA1	reviewed		LANA1	-	-	-	>75000

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
P08183	BXGT006741	ATP-dependent translocase ABCB1	reviewed	Transporter	ABCB1	Activity	-	-	-
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	75	%
Q13315	BXGT013339	Serine-protein kinase ATM	reviewed	Kinase	ATM	Potency	'='	10000	nM
P51449	BXGT010846	Nuclear receptor ROR-gamma	reviewed	Nuclear receptor	RORC	Potency	-	1059	nM
Q6PSM0	BXGT016483	Multidrug resistance protein 1a	unreviewed	-	Mdr1a	Activity	-	-	-
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	54482	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	79	%
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Potency	'='	25118	nM
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Potency	-	7	nM
P10275	BXGT007552	Androgen receptor	reviewed	Nuclear receptor	AR	Potency	-	1	nM
Q03181	BXGT012701	Peroxisome proliferator-activated receptor delta	reviewed	Nuclear receptor	PPARD	Potency	-	3	nM
P11308	BXGT007684	Transcriptional regulator ERG	reviewed	Transcription factor	ERG	Potency	-	3981	nM
Q9UIF8	BXGT021718	Bromodomain adjacent to zinc finger domain protein 2B	reviewed	-	BAZ2B	Potency	-	707	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	7079	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	3162	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00118	Nutmeg	Myristica fragrans	Herbs and Spices
BXGF01386	Asarum heterotropoides	Asarum heterotropoides	Others
BXGF01464	Artemisia rupestris	Artemisia rupestris	Medicinal Plant
BXGF04842	Angelica acutiloba	Angelica acutiloba	Medicinal Plant
BXGF05075	Murraya koenigii	Murraya koenigii	Medicinal Plant
BXGF05627	Asarum sieboldii	Asarum sieboldii	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}