acompound

Showing entry for (2S)-2'-Methoxykurarinone

General Compound Information
BXGC Id	BXGC0031240
Compound Name	(2S)-2'-Methoxykurarinone
Structure
Formula	C27H32O6
InchiKey	KTAQQSUPNZAWEY-OSPHWJPCSA-N
SMILES	COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1OC)O)C[C@H](C(=C)C)CC=C(C)C
Inchi	InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1
IUPAC	(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
Molecular Weight	452.22
Pubchem Id	11982641
Chembl Id	CHEMBL496451

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

50377944

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	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	-	6700	-	-

CHEMBL

CHEMBL496451

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
P56817	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	Ki	'='	10600	nM
P56817	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	Activity	-	-	-
P56817	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	Activity	'='	51	%
P56817	BXGT011200	Beta-secretase 1	reviewed	Enzyme	BACE1	IC50	'='	6700	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01168	Erysimum leptophyllum	Erysimum leptophyllum	Others
BXGF01295	Chondrodendron tomentosum	Chondrodendron tomentosum	Medicinal Plant
BXGF01354	Haplophyllum obtusifolium	Haplophyllum obtusifolium	Others
BXGF01621	Syzygium polycephaloides	Syzygium polycephaloides	Human Edible Plant
BXGF02202	Piper regnellii	Piper regnellii	Medicinal Plant
BXGF02287	Gymnocalycium schickendantzii	Gymnocalycium schickendantzii	Others
BXGF02445	Onopordum acanthium	Onopordum acanthium	Medicinal Plant
BXGF02500	Pancratium sickenbergeri	Pancratium sickenbergeri	Others
BXGF02573	Centaurea maculosa	Centaurea maculosa	Others
BXGF02635	Ephedra sinica	Ephedra sinica	Medicinal Plant
BXGF02695	Plathymenia reticulata	Plathymenia reticulata	Others
BXGF02729	Asimina parviflora	Asimina parviflora	Medicinal Plant
BXGF02774	Pteridium esculentum	Pteridium esculentum	Medicinal Plant
BXGF02813	Esenbeckia leiocarpa	Esenbeckia leiocarpa	Others
BXGF02852	Sophora flavescens	Sophora flavescens	Medicinal Plant
BXGF02929	Hypericum styphelioides	Hypericum styphelioides	Others
BXGF02973	Vellozia nanuzae	Vellozia nanuzae	Others
BXGF02992	Baccharis neglecta	Baccharis neglecta	Others
BXGF03012	Atraphaxis spinosa	Atraphaxis spinosa	Medicinal Plant
BXGF03027	Embelia schimperi	Embelia schimperi	Medicinal Plant
BXGF03087	Epilobium hirsutum	Epilobium hirsutum	Medicinal Plant
BXGF03106	Lythrum salicaria	Lythrum salicaria	Medicinal Plant
BXGF03113	Simarouba glauca	Simarouba glauca	Medicinal Plant
BXGF03126	Erythrina melanacantha	Erythrina melanacantha	Medicinal Plant
BXGF03151	Monsonia senegalensis	Monsonia senegalensis	Human Edible Plant
BXGF03157	Clerodendrum bungei	Clerodendrum bungei	Medicinal Plant
BXGF03186	Lemaireocereus longispinus	Lemaireocereus longispinus	Others
BXGF03197	Eria anomala	Eria anomala	Others
BXGF03208	Embelia parviflora	Embelia parviflora	Medicinal Plant
BXGF03250	Euphorbia nematocypha	Euphorbia nematocypha	Medicinal Plant
BXGF03279	Abelia chinensis	Abelia chinensis	Unclassified
BXGF03297	Diospyros assimilis	Diospyros assimilis	Medicinal Plant
BXGF03310	Faramea salicifolia	Faramea salicifolia	Others
BXGF03564	Vernonia fagifolia	Vernonia fagifolia	Others
BXGF03570	Cordia leucocephala	Cordia leucocephala	Others
BXGF04584	Helichrysum tenuifolium	Helichrysum tenuifolium	Others
BXGF05010	Morella rubra	Morella rubra	0

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}