Esculetin

Representations & DB's id
ChEBI:	CHEBI:490095
ChEMBL:	CHEMBL244743
PubChem:	5281416
IUPAC:	6,7-dihydroxychromen-2-one
Standard InChI:	InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
Standard InChI Key:	ILEDWLMCKZNDJK-UHFFFAOYSA-N
SMILES:	O=c1ccc2c(o1)cc(c(c2)O)O

Molecular propeties
AlogP:	1.2
Hydrogen bonds acceptors:	4
Hydrogen bonds donors:	2
Rotatable bonds:	0
Number of rings:	2
Molecular Weight:	178.03
Topological polar surface area:	66.8
Number of aromatic rings:	2
Fsp3:	0
Number of carbons:	9

Plant sources

Part of plant	Plant name	Ref.
Plant	Althaea officinalis
Plant	Rubus idaeus
Plant	Calendula officinalis
Plant	Periploca graeca
Plant	Periploca graeca
Plant	Periploca graeca
Plant	Taraxacum officinale
Plant	Polemonium caeruleum
Plant	Glycyrrhiza glabra
Plant	Glycyrrhiza uralensis
Seed	Anethum graveolens
Fruit	Anethum graveolens
Plant	Bidens tripartita
Plant	Bidens tripartita

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
IC50	67200 nM	Aldose reductase	P15121
Potency	11220.2 nM	Prelamin-A/C	P02545
IC50	50000 nM	Mannose-6-phosphate isomerase	P34949
Potency	12589.3 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	31622.8 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	25118.9 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	11220.2 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	28183.8 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	3981.1 nM	Caspase-7	P55210
Potency	7943.3 nM	Caspase-7	P55210
Potency	11220.2 nM	Survival motor neuron protein	Q16637
Potency	22387.2 nM	Microtubule-associated protein tau	P10636
Potency	10000 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	10000 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	31622.8 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	31622.8 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	10000 nM	Arachidonate 15-lipoxygenase	P16050
IC50	50000 nM	Mannose-6-phosphate isomerase	P34949
Potency	10000 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	28183.8 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	14125.4 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	31622.8 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	17782.8 nM	Alpha-galactosidase A	P06280
Potency	10000 nM	Caspase-1	P29466
Potency	12589.3 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	35481.3 nM	Alpha-galactosidase A	P06280
Potency	5011.9 nM	Caspase-1	P29466
Potency	14125.4 nM	Alpha-galactosidase A	P06280
Potency	6309.6 nM	Lysosomal alpha-glucosidase	P10253
Potency	12589.3 nM	Cytochrome P450 3A4	P08684
Potency	35481.3 nM	Lysosomal alpha-glucosidase	P10253
Potency	35481.3 nM	Lysosomal alpha-glucosidase	P10253
Potency	12589.3 nM	Cytochrome P450 3A4	P08684
Potency	28183.8 nM	Beta-glucocerebrosidase	P04062
Potency	4466.8 nM	Lysine-specific demethylase 4A	O75164
Potency	79432.8 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Others	370 pm/min/mg	UDP-glucuronosyltransferase 1-1	P22309
Others	0 pm/min/mg	UDP-glucuronosyltransferase 1-10	Q9HAW8
Others	225 pm/min/mg	UDP-glucuronosyltransferase 1-3	P35503
Others	0 pm/min/mg	UDP-glucuronosyltransferase 1A4	P22310
Others	612 pm/min/mg	UDP-glucuronosyltransferase 1-8	Q9HAW9
Others	110 pm/min/mg	UDP-glucuronosyltransferase 2B15	P54855
IC50	500000 nM	Beta-secretase 1	P56817
Others	9.8 %	Beta-secretase 1	P56817
Potency	29092.9 nM	Geminin	O75496
Potency	14125.4 nM	Alpha-galactosidase A	P06280
Potency	35481.3 nM	Alpha-galactosidase A	P06280
Potency	35481.3 nM	Glutaminase kidney isoform, mitochondrial	O94925
Potency	50118.7 nM	Alpha-galactosidase A	P06280
Potency	12589.3 nM	Ataxin-2	Q99700
Potency	707.9 nM	Geminin	O75496
Potency	28183.8 nM	Ataxin-2	Q99700
Others	-12 %	Indoleamine 2,3-dioxygenase	P14902

Esculetin

Representations & DB's id

Molecular propeties

Plant sources

In vitro data