acompound

Showing entry for Demethylencecalin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0019372
Compound Name	Demethylencecalin
Structure
Formula	C13H14O3
InchiKey	SVUVYHFYZBCYRF-UHFFFAOYSA-N
SMILES	CC(=O)c1cc2C=CC(Oc2cc1O)(C)C
Inchi	InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3
IUPAC	1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone
Molecular Weight	218.09
Pubchem Id	100768
Chembl Id	CHEMBL443462

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
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	88	%
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	'='	22387	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Potency	'='	31622	nM
P15428	BXGT008121	15-hydroxyprostaglandin dehydrogenase [NAD(+)]	reviewed	-	HPGD	Potency	'='	25118	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	14125	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	84	%
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	25118	nM
P04062	BXGT006140	Lysosomal acid glucosylceramidase	reviewed	-	GBA	Potency	-	39810	nM
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	14125	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00177	Sorghum	Sorghum bicolor	Cereals and cereal products
BXGF01854	Eupatorium semiserratum	Eupatorium semiserratum	Others
BXGF02715	Pyrrosia davidii	Pyrrosia davidii	Human Edible Plant
BXGF03559	Orthosiphon stamineus	Orthosiphon stamineus	Medicinal Plant
BXGF05594	Eupatorium riparium	Eupatorium riparium	Medicinal Plant
BXGF05667	Myroxylon pereirae	Myroxylon pereirae	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}