acompound

General Compound Information
BXGC Id	BXGC0003677
Compound Name	Isobergapten
Structure
Formula	C12H8O4
InchiKey	AJSPSRWWZBBIOR-UHFFFAOYSA-N
SMILES	COC1=CC2=C(C=CO2)C2=C1C=CC(=O)O2
Inchi	InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3
IUPAC	5-methoxy-2H-furo[2,3-h]chromen-2-one
Molecular Weight	216.19
Pubchem Id	68082
Chembl Id	CHEMBL141690

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
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	127	%
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	2059	nM
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	22387	nM
O94782	BXGT005332	Ubiquitin carboxyl-terminal hydrolase 1	reviewed	Enzyme	USP1	Potency	-	44668	nM
P10636	BXGT007596	Microtubule-associated protein tau	reviewed	-	MAPT	Potency	'='	125	nM
B2RXH2	BXGT002006	Lysine-specific demethylase 4E	reviewed	-	KDM4E	Potency	'='	39810	nM
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	3548	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Potency	'='	12589	nM
Q96KQ7	BXGT019687	Histone-lysine N-methyltransferase EHMT2	reviewed	Epigenetic regulator	EHMT2	Potency	-	100000	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	113	%
O75874	BXGT005157	Isocitrate dehydrogenase [NADP] cytoplasmic	reviewed	-	IDH1	Potency	-	50118	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00129	Parsnip	Pastinaca sativa	Vegetables
BXGF00969	Pinus krempfii	Pinus krempfii	Others
BXGF01041	Zanthoxylum echinocarpum	Zanthoxylum echinocarpum	Medicinal Plant
BXGF01417	Trixis inula	Trixis inula	Others
BXGF01465	Heracleum maximum	Heracleum maximum	Medicinal Plant
BXGF02333	Saposhnikovia divaricata	Saposhnikovia divaricata	Medicinal Plant
BXGF02517	Pimpinella saxifraga	Pimpinella saxifraga	Medicinal Plant
BXGF03107	Garcinia parvifolia	Garcinia parvifolia	Human Edible Plant
BXGF03435	Angelica pubescens	Angelica pubescens	Medicinal Plant
BXGF03735	Hansenia weberbaueriana	Hansenia weberbaueriana	Others
BXGF03930	Heracleum yungningense	Heracleum yungningense	Medicinal Plant
BXGF04570	Schenkia spicata	Schenkia spicata	Medicinal Plant
BXGF04783	Ruta pinnata	Ruta pinnata	Medicinal Plant
BXGF05166	Pimpinella magna	Pimpinella magna	Others
BXGF05665	Quercus sessilis	Quercus sessilis	Others
BXGF05778	Stellera chamaejasme	Stellera chamaejasme	Medicinal Plant
BXGF05850	Antidesma membranaceum	Antidesma membranaceum	Medicinal Plant
BXGF06101	Kniphofia tuckii	Kniphofia tuckii	Others
BXGF06148	Patrinia villosa	Patrinia villosa	Medicinal Plant
BXGF06197	Acanthus montanus	Acanthus montanus	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}