Ouabain

Representations & DB's id
ChEBI:	CHEBI:472805
ChEMBL:	CHEMBL222863
PubChem:	439501
IUPAC:	3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Standard InChI:	InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
Standard InChI Key:	LPMXVESGRSUGHW-HBYQJFLCSA-N
SMILES:	OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

Molecular propeties
AlogP:	-1.51
Hydrogen bonds acceptors:	12
Hydrogen bonds donors:	8
Rotatable bonds:	4
Number of rings:	6
Molecular Weight:	584.28
Topological polar surface area:	207
Number of aromatic rings:	0
Fsp3:	0.862
Number of carbons:	29

Plant sources

Part of plant	Plant name	Ref.
Folium	Digitalis purpurea

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
Potency	31.6 nM	Prelamin-A/C	P02545
Potency	794.3 nM	Prelamin-A/C	P02545
Potency	223.9 nM	Prelamin-A/C	P02545
IC50	164.55 nM	Kruppel-like factor 5	Q13887
Potency	29092.9 nM	Ras-related protein Rab-9A	P51151
Potency	125.9 nM	Ras-related protein Rab-9A	P51151
Potency	223.9 nM	Survival motor neuron protein	Q16637
Potency	100 nM	Survival motor neuron protein	Q16637
Potency	354.8 nM	Survival motor neuron protein	Q16637
Potency	281.8 nM	Survival motor neuron protein	Q16637
IC50	1154 nM	Signal transducer and activator of transcription 3	P40763
Potency	84921.4 nM	Peripheral myelin protein 22	Q01453
IC50	55700 nM	Signal transducer and activator of transcription 1-alpha/beta	P42224
Potency	1122 nM	Prelamin-A/C	P02545
Potency	158.5 nM	Niemann-Pick C1 protein	O15118
Potency	115820.8 nM	Niemann-Pick C1 protein	O15118
Potency	50.1 nM	Cellular tumor antigen p53	P04637
Potency	316.2 nM	Prelamin-A/C	P02545
Potency	112.2 nM	Geminin	O75496
Potency	65.1 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	65.1 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	58 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	22387.2 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	10000 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	163.6 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	92 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	1458.1 nM	Geminin	O75496
Potency	92 nM	Geminin	O75496
Potency	6513.1 nM	Geminin	O75496
Potency	259.3 nM	Geminin	O75496
Potency	316.2 nM	Ataxin-2	Q99700
Potency	8.4 nM	Ataxin-2	Q99700
Potency	4466.8 nM	Guanine nucleotide-binding protein G(s), subunit alpha	P63092
Others	-24.1 %	Solute carrier organic anion transporter family member 2B1	O94956
Others	20.5 %	Solute carrier organic anion transporter family member 1B3	Q9NPD5
Others	50.5 %	Solute carrier organic anion transporter family member 1B1	Q9Y6L6

Ouabain

Representations & DB's id

Molecular propeties

Plant sources

In vitro data