Coumarin

Representations & DB's id
ChEBI:	CHEBI:28794
ChEMBL:	CHEMBL6466
PubChem:	323
IUPAC:	chromen-2-one
Standard InChI:	InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Standard InChI Key:	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
SMILES:	O=c1ccc2c(o1)cccc2

Molecular propeties
AlogP:	1.79
Hydrogen bonds acceptors:	2
Hydrogen bonds donors:	0
Rotatable bonds:	0
Number of rings:	2
Molecular Weight:	146.04
Topological polar surface area:	26.3
Number of aromatic rings:	2
Fsp3:	0
Number of carbons:	9

Plant sources

Part of plant	Plant name	Ref.
Plant	Fagopyrum esculentum
Flower	Melilotus officinalis
Stem	Melilotus officinalis
Shoot	Melilotus officinalis
Leaf	Melilotus officinalis
Plant	Melilotus officinalis
Plant	Althaea officinalis
Plant	Glycyrrhiza glabra
Plant	Glycyrrhiza uralensis

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
Ki	8900 nM	Carbonic anhydrase XII	O43570
Ki	48 nM	Carbonic anhydrase XIV	Q9ULX7
Ki	9100 nM	Carbonic anhydrase IX	Q16790
Ki	3300 nM	Carbonic anhydrase VII	P43166
Ki	2000 nM	Carbonic anhydrase VI	P23280
Ki	5200 nM	Carbonic anhydrase VB	Q9Y2D0
Ki	9400 nM	Carbonic anhydrase VA	P35218
Ki	6800 nM	Carbonic anhydrase IV	P22748
Ki	5600 nM	Carbonic anhydrase III	P07451
Ki	500000 nM	Carbonic anhydrase II	P00918
Ki	3100 nM	Carbonic anhydrase I	P00915
IC50	25000 nM	Exportin-1	O14980
IC50	500000 nM	Aldose reductase	P15121
Ki	3100 nM	Carbonic anhydrase I	P00915
Ki	9200 nM	Carbonic anhydrase II	P00918
Ki	100 nM	Carbonic anhydrase IX	Q16790
Ki	100 nM	Zn finger protein	Q43570
Potency	794.3 nM	Prelamin-A/C	P02545
Potency	35481.3 nM	Tyrosyl-DNA phosphodiesterase 1	Q9NUW8
IC50	500000 nM	Beta-secretase 1	P56817
Others	8.1 %	Beta-secretase 1	P56817
Ki	3100 nM	Carbonic anhydrase I	P00915
Ki	9200 nM	Carbonic anhydrase II	P00918
Ki	100000 nM	Carbonic anhydrase IX	Q16790
Ki	3100 nM	Carbonic anhydrase I	P00915
Ki	9200 nM	Carbonic anhydrase II	P00918
Ki	500000 nM	Carbonic anhydrase IX	Q16790
Ki	500000 nM	Carbonic anhydrase XII	O43570
Ki	200000 nM	Carbonic anhydrase XIV	Q9ULX7
Ki	200000 nM	Carbonic anhydrase XIII	Q8N1Q1
Ki	200000 nM	Carbonic anhydrase XII	O43570
Ki	200000 nM	Carbonic anhydrase IX	Q16790
Ki	200000 nM	Carbonic anhydrase VII	P43166
Ki	200000 nM	Carbonic anhydrase VI	P23280
Ki	200000 nM	Carbonic anhydrase VB	Q9Y2D0
Ki	200000 nM	Carbonic anhydrase VA	P35218
Ki	200000 nM	Carbonic anhydrase III	P07451
Ki	62300 nM	Carbonic anhydrase IV	P22748
Ki	9200 nM	Carbonic anhydrase II	P00918
Ki	3100 nM	Carbonic anhydrase I	P00915
Ki	3100 nM	Carbonic anhydrase I	P00915
Ki	9200 nM	Carbonic anhydrase II	P00918
Ki	200000 nM	Carbonic anhydrase IX	Q16790
Ki	200000 nM	Carbonic anhydrase XII	O43570
Potency	501187.2 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	54482.7 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Others	9.3 %	Solute carrier organic anion transporter family member 2B1	O94956
Others	38.2 %	Solute carrier organic anion transporter family member 1B3	Q9NPD5
Others	7.6 %	Solute carrier organic anion transporter family member 1B1	Q9Y6L6
Ki	100000 nM	Carbonic anhydrase XII	O43570
Ki	100000 nM	Carbonic anhydrase IX	Q16790
Ki	9200 nM	Carbonic anhydrase II	P00918
Ki	3100 nM	Carbonic anhydrase I	P00915
Ki	9200 nM	Carbonic anhydrase II	P00918
Ki	3100 nM	Carbonic anhydrase I	P00915
Ki	1000000 nM	Carbonic anhydrase XIII	Q8N1Q1
Ki	1000000 nM	Carbonic anhydrase XII	O43570
Ki	1000000 nM	Carbonic anhydrase IX	Q16790
Ki	1000000 nM	Carbonic anhydrase VII	P43166
Ki	3100 nM	Carbonic anhydrase I	P00915
Ki	9200 nM	Carbonic anhydrase II	P00918
Ki	100000 nM	Carbonic anhydrase IX	Q16790
Ki	100000 nM	Carbonic anhydrase XII	O43570

Coumarin

Representations & DB's id

Molecular propeties

Plant sources

In vitro data