acompound

Showing entry for Esculin

General Compound Information
BXGC Id	BXGC0027102
Compound Name	Esculin
Structure
Formula	C15H16O9
InchiKey	XHCADAYNFIFUHF-TVKJYDDYSA-N
SMILES	OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
IUPAC	7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Molecular Weight	340.08
Pubchem Id	5281417
Chembl Id	CHEMBL482581

Targets of Information Source

DrugBank

DB13155

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
P10275	BXGT007552	Androgen receptor	reviewed	Nuclear receptor	AR	approved	agonist

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

CHEMBL482581

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
P97697	BXGT012214	Inositol monophosphatase 1	reviewed	-	Impa1	Potency	'='	15848	nM
B2RXH2	BXGT002006	Lysine-specific demethylase 4E	reviewed	-	KDM4E	Potency	'='	43351	nM
P06280	BXGT006433	Alpha-galactosidase A	reviewed	-	GLA	Potency	-	35481	nM
Q7ZJM1	BXGT017268	Integrase	unreviewed	-	pol	Inhibition	'='	34	%
P35354	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	Inhibition	'<'	30	%
O15296	BXGT004148	Arachidonate 15-lipoxygenase B	reviewed	Enzyme	ALOX15B	Potency	-	15848	nM
Q9F4F7	BXGT020344	4'-phosphopantetheinyl transferase ffp	reviewed	-	ffp	Potency	'='	89125	nM
P19643	BXGT008505	Amine oxidase [flavin-containing] B	reviewed	-	Maob	Inhibition	'='	7	%
P55210	BXGT011110	Caspase-7	reviewed	Enzyme	CASP7	Potency	'='	3981	nM
Q7ZJM1	BXGT017268	Integrase	unreviewed	-	pol	Inhibition	'='	67	%
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	707	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	39810	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	39810	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	14125	nM
Q9WKE8	BXGT021921	Reverse transcriptase	unreviewed	-	reverse	IC50	'>'	200	ug.mL-1
P15428	BXGT008121	15-hydroxyprostaglandin dehydrogenase [NAD(+)]	reviewed	-	HPGD	Potency	'='	1584	nM
P21396	BXGT008643	Amine oxidase [flavin-containing] A	reviewed	-	Maoa	Inhibition	'='	9	%
Q7ZJM1	BXGT017268	Integrase	unreviewed	-	pol	Inhibition	'='	40	%
Q99714	BXGT019954	3-hydroxyacyl-CoA dehydrogenase type-2	reviewed	Enzyme	HSD17B10	Potency	'='	7943	nM
Q7ZJM1	BXGT017268	Integrase	unreviewed	-	pol	Inhibition	'='	29	%
P25779	BXGT009067	Cruzipain	reviewed	-		Potency	'='	12589	nM
P29466	BXGT009349	Caspase-1	reviewed	Enzyme	CASP1	Potency	'='	3981	nM
P97697	BXGT012214	Inositol monophosphatase 1	reviewed	-	Impa1	Potency	'='	10000	nM
P04062	BXGT006140	Lysosomal acid glucosylceramidase	reviewed	-	GBA	Potency	-	25118	nM
P25779	BXGT009067	Cruzipain	reviewed	-		Potency	'='	7943	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00049	Chicory	Cichorium intybus	Vegetables
BXGF00082	Fennel	Foeniculum vulgare	Herbs and Spices
BXGF00298	Cassava	Manihot esculenta	Vegetables
BXGF00849	Thymus transcaucasicus	Thymus transcaucasicus	Others
BXGF00860	Bruguiera cylindrica	Bruguiera cylindrica	Medicinal Plant
BXGF00876	Teucrium pernyi	Teucrium pernyi	Others
BXGF00898	Cryptocarya infectoria	Cryptocarya infectoria	Others
BXGF00988	Plantago uniflora	Plantago uniflora	Others
BXGF01027	Kalanchoe marmorata	Kalanchoe marmorata	Others
BXGF01054	Haemanthus toxicarius	Haemanthus toxicarius	Others
BXGF01112	Garcinia cantleyana	Garcinia cantleyana	Others
BXGF01153	Aniba duckei	Aniba duckei	Medicinal Plant
BXGF01262	Latua pubiflora	Latua pubiflora	Others
BXGF01268	Nama johnstonii	Nama johnstonii	Others
BXGF01290	Dictamnus gymnostylis	Dictamnus gymnostylis	Others
BXGF01412	Aloe indica	Aloe indica	Human Edible Plant
BXGF01432	Lonicera korolkowii	Lonicera korolkowii	Others
BXGF01435	Rudbeckia hirta	Rudbeckia hirta	Medicinal Plant
BXGF01578	Frullania brittoniae	Frullania brittoniae	Others
BXGF01727	Fraxinus ornus	Fraxinus ornus	Medicinal Plant
BXGF01779	Fragaria indica	Fragaria indica	Medicinal Plant
BXGF01879	Blepharis sindica	Blepharis sindica	Others
BXGF01897	Sinopodophyllum emodi	Sinopodophyllum emodi	Others
BXGF01957	Isodon gesneroides	Isodon gesneroides	Medicinal Plant
BXGF01974	Phebalium gracile	Phebalium gracile	Others
BXGF01987	Fraxinus chinensis	Fraxinus chinensis	Medicinal Plant
BXGF01992	Saracha viscosa	Saracha viscosa	Others
BXGF02051	Senna sophera	Senna sophera	Medicinal Plant
BXGF02082	Solanum toxicarum	Solanum toxicarum	Others
BXGF02319	Baccharis solieri	Baccharis solieri	Others
BXGF02369	Sophora davidii	Sophora davidii	Medicinal Plant
BXGF02377	Cichorium glandulosum	Cichorium glandulosum	Others
BXGF02676	Clarkia unguiculata	Clarkia unguiculata	Medicinal Plant
BXGF02733	Pteris aquilina	Pteris aquilina	Medicinal Plant
BXGF02739	Calophyllum thwaitesii	Calophyllum thwaitesii	Others
BXGF02836	Senecio polyodon	Senecio polyodon	Medicinal Plant
BXGF02994	Adina rubescens	Adina rubescens	Others
BXGF02996	Echinocystis lobata	Echinocystis lobata	Others
BXGF03062	Daphne aurantiaca	Daphne aurantiaca	Others
BXGF03152	Sophora japonica	Sophora japonica	Medicinal Plant
BXGF03171	Stenostomum acutatum	Stenostomum acutatum	Others
BXGF03193	Felicia amelloides	Felicia amelloides	Others
BXGF03287	Arnica viscosa	Arnica viscosa	Others
BXGF03340	Berberis crataegina	Berberis crataegina	Human Edible Plant
BXGF03355	Althaea officinalis	Althaea officinalis	Medicinal Plant
BXGF03360	Paramignya griffithii	Paramignya griffithii	Medicinal Plant
BXGF03440	Pteris inaequalis	Pteris inaequalis	Medicinal Plant
BXGF03486	Calceolaria thyrsiflora	Calceolaria thyrsiflora	Others
BXGF03494	Crataegus pontica	Crataegus pontica	Medicinal Plant
BXGF03505	Helenium quadridentatum	Helenium quadridentatum	Others
BXGF03526	Athanasia dregeana	Athanasia dregeana	Others
BXGF03549	Acacia cambagei	Acacia cambagei	Human Edible Plant
BXGF03555	Aster alpinus	Aster alpinus	Garden Plant
BXGF03587	Aesculus hippocastanum	Aesculus hippocastanum	Medicinal Plant
BXGF03589	Guettarda eximia	Guettarda eximia	Others
BXGF03675	Hypolaena fastigiata	Hypolaena fastigiata	Others
BXGF03709	Lobelia st	Lobelia st	Others
BXGF03741	Phlomoides medicinalis	Phlomoides medicinalis	Others
BXGF03772	Baptisia lecontii	Baptisia lecontii	Others
BXGF03841	Randia longispina	Randia longispina	Others
BXGF03860	Machilus robusta	Machilus robusta	Others
BXGF03887	Meryta denhamii	Meryta denhamii	Others
BXGF03888	Angelica dahurica	Angelica dahurica	Medicinal Plant
BXGF03907	Angiopteris caudatiformis	Angiopteris caudatiformis	Human Edible Plant
BXGF03935	Gypothamnium pinifolium	Gypothamnium pinifolium	Others
BXGF03995	Sophora secundiflora	Sophora secundiflora	Human Edible Plant
BXGF04051	Pedicularis densispica	Pedicularis densispica	Others
BXGF04083	Centaurea aemulans	Centaurea aemulans	Others
BXGF04097	Tulipa silvestris	Tulipa silvestris	Others
BXGF04103	Fritillaria taipaiensis	Fritillaria taipaiensis	Others
BXGF04114	Solanum chacoense	Solanum chacoense	Others
BXGF04141	Dahlstedtia pinnata	Dahlstedtia pinnata	Others
BXGF04171	Anomospermum grandifolium	Anomospermum grandifolium	Others
BXGF04203	Penianthus zenkeri	Penianthus zenkeri	Others
BXGF04219	Annona cherimolia	Annona cherimolia	Medicinal Plant
BXGF04240	Portulaca pilosa	Portulaca pilosa	Medicinal Plant
BXGF04241	Mimosa invisa	Mimosa invisa	Medicinal Plant
BXGF04261	Ruscus aculeatus	Ruscus aculeatus	Medicinal Plant
BXGF04270	Croton steenkampianus	Croton steenkampianus	Others
BXGF04293	Daphne papyracea	Daphne papyracea	Others
BXGF04338	Erinus alpinus	Erinus alpinus	Others
BXGF04358	Geranium macrorrhizum	Geranium macrorrhizum	Medicinal Plant
BXGF04365	Senecio macrophyllus	Senecio macrophyllus	Others
BXGF04368	Maclura aurantiaca	Maclura aurantiaca	Others
BXGF04523	Pinus densiflora var. densiflora	Pinus densiflora var. densiflora	Medicinal Plant
BXGF04553	Melaleuca decora	Melaleuca decora	Others
BXGF04607	Morus alba	Morus alba	Medicinal Plant
BXGF04699	Coptis trifolia subsp. groenlandica	Coptis trifolia subsp. groenlandica	Medicinal Plant
BXGF04751	Virola sebifera	Virola sebifera	Human Edible Plant
BXGF04819	Agave huachucensis	Agave huachucensis	Others
BXGF05026	pterocaulon sp.	pterocaulon sp.	Others
BXGF05077	Eriostemon brucei	Eriostemon brucei	Others
BXGF05112	Fraxinus stylosa	Fraxinus stylosa	Medicinal Plant
BXGF05153	Durio oxleyanus	Durio oxleyanus	Human Edible Plant
BXGF05167	Allium victorialis	Allium victorialis	Medicinal Plant
BXGF05203	Chlamydomonas reinhardtii	Chlamydomonas reinhardtii	Others
BXGF05243	Thymus magnus	Thymus magnus	Medicinal Plant
BXGF05257	Morinda citrifolia	Morinda citrifolia	Medicinal Plant
BXGF05284	Ecbolium linneanum	Ecbolium linneanum	Medicinal Plant
BXGF05416	Euphorbia lathyris	Euphorbia lathyris	Medicinal Plant
BXGF05483	Rhododendron tomentosum	Rhododendron tomentosum	Medicinal Plant
BXGF05493	Jacobaea arnautorum	Jacobaea arnautorum	Others
BXGF05538	Conyza bonariensis	Conyza bonariensis	Medicinal Plant
BXGF05543	Eriostemon crowei	Eriostemon crowei	Others
BXGF05579	Hymenodictyon excelsum	Hymenodictyon excelsum	Medicinal Plant
BXGF05659	Datura stramonium	Datura stramonium	Medicinal Plant
BXGF05980	Podocarpus montanus	Podocarpus montanus	Medicinal Plant
BXGF05996	Pseudophegopteris subaurita	Pseudophegopteris subaurita	Medicinal Plant
BXGF06055	Schisandra arisanensis	Schisandra arisanensis	Medicinal Plant
BXGF06110	Remijia pedunculata	Remijia pedunculata	Others
BXGF06198	Flemingia rhodocarpa	Flemingia rhodocarpa	Others
BXGF06261	Anisomeles indica	Anisomeles indica	Medicinal Plant
BXGF06269	Fraxinus szaboana	Fraxinus szaboana	Medicinal Plant
BXGF06303	Symphytum tuberosum	Symphytum tuberosum	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}