Scopoletin

Representations & DB's id
ChEBI:	CHEBI:17488
ChEMBL:	CHEMBL71851
PubChem:	5280460
IUPAC:	7-hydroxy-6-methoxychromen-2-one
Standard InChI:	InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
Standard InChI Key:	RODXRVNMMDRFIK-UHFFFAOYSA-N
SMILES:	COc1cc2ccc(=O)oc2cc1O

Molecular propeties
AlogP:	1.51
Hydrogen bonds acceptors:	4
Hydrogen bonds donors:	1
Rotatable bonds:	1
Number of rings:	2
Molecular Weight:	192.04
Topological polar surface area:	55.8
Number of aromatic rings:	2
Fsp3:	0.1
Number of carbons:	10

Plant sources

Part of plant	Plant name	Ref.
Plant	Polygonum aviculare
Plant	Polygonum aviculare
Plant	Polygonum aviculare
Plant	Quercus robur
Plant	Datura stramonium
Plant	Althaea officinalis
Plant	Urtica dioica
Root	Urtica dioica
Flower	Urtica dioica
Plant	Urtica dioica
Root	Urtica dioica
Flower	Urtica dioica
Plant	Urtica dioica
Root	Urtica dioica
Flower	Urtica dioica
Root	Atropa belladonna
Root	Atropa belladonna
Root	Atropa belladonna
Plant	Rubia tinctorum
Plant	Calendula officinalis
Plant	Trigonella foenum-graecum
Plant	Trigonella foenum-graecum
Plant	Conium maculatum
Rhizoma	Scopolia carniolica
Rhizoma	Scopolia carniolica

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
IC50	100000 nM	Arachidonate 5-lipoxygenase	P09917
IC50	100000 nM	Cyclooxygenase-2	P35354
IC50	74400 nM	Aldose reductase	P15121
Potency	31622.8 nM	ATP-dependent DNA helicase Q1	P46063
Potency	3162.3 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	6309.6 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	12589.3 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	631 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	28183.8 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	1258.9 nM	Caspase-7	P55210
Potency	5011.9 nM	Caspase-7	P55210
Potency	3981.1 nM	Caspase-7	P55210
Potency	12589.3 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	3162.3 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	28183.8 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	3548.1 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	35481.3 nM	Lysosomal alpha-glucosidase	P10253
Potency	44668.4 nM	Lysosomal alpha-glucosidase	P10253
Potency	7079.5 nM	Lysosomal alpha-glucosidase	P10253
Potency	12589.3 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	3548.1 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	22387.2 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	12589.3 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	44668.4 nM	Alpha-galactosidase A	P06280
Potency	3981.1 nM	Alpha-galactosidase A	P06280
Potency	5011.9 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	1995.3 nM	Caspase-1	P29466
Potency	5011.9 nM	Caspase-1	P29466
Potency	3981.1 nM	Caspase-1	P29466
Potency	35481.3 nM	Alpha-galactosidase A	P06280
Potency	28183.8 nM	Beta-glucocerebrosidase	P04062
Potency	28183.8 nM	Beta-glucocerebrosidase	P04062
Potency	25118.9 nM	Beta-glucocerebrosidase	P04062
Potency	31622.8 nM	Histone acetyltransferase GCN5	Q92830
Potency	3548.1 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Others	525 pm/min/mg	UDP-glucuronosyltransferase 1-1	P22309
Others	390 pm/min/mg	UDP-glucuronosyltransferase 1-10	Q9HAW8
Others	1970 pm/min/mg	UDP-glucuronosyltransferase 1-3	P35503
Others	0 pm/min/mg	UDP-glucuronosyltransferase 1A4	P22310
Others	4970 pm/min/mg	UDP-glucuronosyltransferase 1-8	Q9HAW9
Others	11800 pm/min/mg	UDP-glucuronosyltransferase 1-8	Q9HAW9
Others	898 pm/min/mg	UDP-glucuronosyltransferase 2A1	Q9Y4X1
Others	170 pm/min/mg	UDP-glucuronosyltransferase 2B15	P54855
Potency	25929 nM	Geminin	O75496
Potency	35481.3 nM	Alpha-galactosidase A	P06280
Potency	31622.8 nM	Alpha-galactosidase A	P06280
Potency	14581 nM	Geminin	O75496
Potency	26679.5 nM	Ataxin-2	Q99700
Potency	10000 nM	Ataxin-2	Q99700
Potency	22387.2 nM	Guanine nucleotide-binding protein G(s), subunit alpha	P63092
Ki	100000 nM	Carbonic anhydrase II	P00918
Ki	17800 nM	Carbonic anhydrase XIII	Q8N1Q1
Ki	10560 nM	Carbonic anhydrase I	P00915
Ki	8710 nM	Carbonic anhydrase VII	P43166
Ki	4050 nM	Carbonic anhydrase XII	O43570
Ki	960 nM	Carbonic anhydrase IX	Q16790
ED50	0.02 nM	Nuclear factor NF-kappa-B p65 subunit	Q04206
IC50	168600 nM	Acetylcholinesterase	P22303

Scopoletin

Representations & DB's id

Molecular propeties

Plant sources

In vitro data