acompound

Showing entry for Beta-Peltatin A

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0014454
Compound Name	Beta-Peltatin A
Structure
Formula	C22H22O8
InchiKey	HLBPOYVRLSXWJJ-PDSMFRHLSA-N
SMILES	COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O
Inchi	InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1
IUPAC	(5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Molecular Weight	414.13
Pubchem Id	92122
Chembl Id	CHEMBL97543

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
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	158	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	78	%
P15917	BXGT008169	Lethal factor	reviewed	-	lef	Potency	'='	0	nM
Q7ZJM1	BXGT017268	Integrase	unreviewed	-	pol	Inhibition	'<'	5	%
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	125	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	11582	nM
Q9UNA4	BXGT021785	DNA polymerase iota	reviewed	-	POLI	Potency	-	2818	nM
P84022	BXGT012027	Mothers against decapentaplegic homolog 3	reviewed	Transcription factor	SMAD3	Potency	-	3548	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	101	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00151	Pomegranate	Punica granatum	Fruits
BXGF01657	Swertia paniculata	Swertia paniculata	Medicinal Plant
BXGF01686	Pulsatilla chinensis	Pulsatilla chinensis	Medicinal Plant
BXGF02189	Eremophila mitchellii	Eremophila mitchellii	Others
BXGF04679	Bridelia ferruginea	Bridelia ferruginea	Medicinal Plant
BXGF05012	Linum album	Linum album	Others
BXGF05292	Croton nitens	Croton nitens	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}