acompound

Showing entry for Apiin

General Compound Information
BXGC Id	BXGC0015533
Compound Name	Apiin
Structure
Formula	C26H28O14
InchiKey	NTDLXWMIWOECHG-YRCFQSNFSA-N
SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO
Inchi	InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
IUPAC	7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Molecular Weight	564.15
Pubchem Id	5280746
Chembl Id	CHEMBL1535342

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

153268

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	BXGT019667	Aurora kinase B	reviewed	Kinase	AURKB	-	12140	-	-

CHEMBL

CHEMBL1535342

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
Q9UIF8	BXGT021718	Bromodomain adjacent to zinc finger domain protein 2B	reviewed	-	BAZ2B	Potency	-	707	nM
Q9NR56	BXGT021179	Muscleblind-like protein 1	reviewed	Nucleic acid binding	MBNL1	Potency	-	22387	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	22387	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	22387	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	69	%
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	141	%
P00811	BXGT005666	Beta-lactamase	reviewed	-	ampC	Potency	'='	501	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	145	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00131	Parsley	Petroselinum crispum	Herbs and Spices
BXGF00895	Castanopsis eyrei	Castanopsis eyrei	Human Edible Plant
BXGF01126	Polygonum cuspidatum	Polygonum cuspidatum	Medicinal Plant
BXGF01301	Vepris nobilis	Vepris nobilis	Medicinal Plant
BXGF01440	Holarrhena febrifuga	Holarrhena febrifuga	Medicinal Plant
BXGF01501	Hypericum carinatum	Hypericum carinatum	Others
BXGF02100	Convallaria majalis	Convallaria majalis	Medicinal Plant
BXGF02417	Impatiens siculifer	Impatiens siculifer	Medicinal Plant
BXGF02513	Rabdosia angustifolia	Rabdosia angustifolia	Others
BXGF02539	Solanum aculeatum	Solanum aculeatum	Others
BXGF03034	Rabdosia loxothyrsa	Rabdosia loxothyrsa	Others
BXGF03044	Eucalyptus decorticans	Eucalyptus decorticans	Others
BXGF03108	Trichomanes reniforme	Trichomanes reniforme	Others
BXGF03273	Euryops rupestris	Euryops rupestris	Others
BXGF03288	Smilax bracteata	Smilax bracteata	Medicinal Plant
BXGF03383	Litsea verticillata	Litsea verticillata	Medicinal Plant
BXGF03664	Tynanthus panurensis	Tynanthus panurensis	Others
BXGF03961	Scutellaria sieberi	Scutellaria sieberi	Others
BXGF04026	Christisonia bicolor	Christisonia bicolor	Others
BXGF04149	Atroxima liberica	Atroxima liberica	Others
BXGF04227	Linum crispum	Linum crispum	Others
BXGF04249	Palafoxia texana	Palafoxia texana	Others
BXGF04341	Sanguisorba officinalis	Sanguisorba officinalis	Medicinal Plant
BXGF04725	Polygonum mite	Polygonum mite	Others
BXGF05420	Lawsonia inermis	Lawsonia inermis	Medicinal Plant
BXGF05711	Bergenia crassifolia	Bergenia crassifolia	Medicinal Plant
BXGF05740	Laetia corymbulosa	Laetia corymbulosa	Others
BXGF06003	Pseudocinchona pachyceras	Pseudocinchona pachyceras	Others
BXGF06080	Licaria brasiliensis	Licaria brasiliensis	Others
BXGF06102	Crotalaria orixensis	Crotalaria orixensis	Human Edible 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}