Phyto4Health

Digoxin

Representations & DB's id
ChEBI: CHEBI:4551
ChEMBL: CHEMBL1751
PubChem: 2724385
IUPAC: 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Standard InChI: InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
Standard InChI Key: LTMHDMANZUZIPE-PUGKRICDSA-N
SMILES: O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O

Molecular propeties
AlogP: 2.22
Hydrogen bonds acceptors: 14
Hydrogen bonds donors: 6
Rotatable bonds: 7
Number of rings: 8
Molecular Weight: 780.43
Topological polar surface area: 203
Number of aromatic rings: 0
Fsp3: 0.902
Number of carbons: 41

Plant sources

Part of plant Plant name Ref.
FoliumDigitalis purpurea

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Others1.6 P-glycoprotein 3P21447
Others7 P-glycoprotein 3P21447
Others7.6 P-glycoprotein 3P21447
Others99 %Canalicular multispecific organic anion transporter 1Q92887
Others46.9 %Solute carrier family 22 member 1O15245
Potency562.3 nMPrelamin-A/CP02545
Potency4466.8 nMPrelamin-A/CP02545
Potency3981.1 nMATP-dependent DNA helicase Q1P46063
Potency281.8 nMRas-related protein Rab-9AP51151
Potency223.9 nMRas-related protein Rab-9AP51151
IC501862 nMSignal transducer and activator of transcription 3P40763
IC5055700 nMSignal transducer and activator of transcription 1-alpha/betaP42224
Potency223.9 nMNiemann-Pick C1 proteinO15118
Potency223.9 nMNiemann-Pick C1 proteinO15118
Potency199.5 nMCellular tumor antigen p53P04637
Potency31622.8 nMAlpha-galactosidase AP06280
Potency158.5 nMCellular tumor antigen p53P04637
Potency130 nMNuclear factor erythroid 2-related factor 2Q16236
Potency163.5 nMATPase family AAA domain-containing protein 5Q96QE3
Potency259.3 nMATPase family AAA domain-containing protein 5Q96QE3
Potency115.8 nMGemininO75496
Potency65.1 nMGemininO75496
Potency118.9 nMGemininO75496
Potency375.8 nMTNF-alphaP01375
Potency1219.7 nMNuclear factor erythroid 2-related factor 2Q16236
Potency595.6 nMNuclear factor erythroid 2-related factor 2Q16236
Potency199.5 nMCellular tumor antigen p53P04637
Potency145.8 nMGemininO75496
Potency211.4 nMGemininO75496
Potency410.9 nMGemininO75496
Potency298.5 nMInterleukin-8P10145
Potency9439.2 nMNuclear receptor ROR-gammaP51449
Others32.1 %Solute carrier organic anion transporter family member 2B1O94956
Others-4.7 %Solute carrier organic anion transporter family member 1B3Q9NPD5
Others36 %Solute carrier organic anion transporter family member 1B1Q9Y6L6
IC502000 nMNuclear receptor ROR-gammaP51449
IC504000 nMNuclear receptor ROR-gammaP51449
Kd109 nMNuclear receptor ROR-gammaP51449
IC504100 nMNuclear receptor ROR-gammaP51449
IC501980 nMNuclear receptor ROR-gammaP51449
Others2.3 Solute carrier organic anion transporter family member 1B3Q9NPD5
Others1.8 Solute carrier organic anion transporter family member 1B3Q9NPD5
Others1.3 Solute carrier organic anion transporter family member 2B1O94956
Others1.9 Solute carrier organic anion transporter family member 1B3Q9NPD5
Others0.63 Solute carrier organic anion transporter family member 1B1Q9Y6L6
Others1.3 Solute carrier organic anion transporter family member 2B1O94956
Others1.6 Solute carrier organic anion transporter family member 1B3Q9NPD5
Others0.66 Solute carrier organic anion transporter family member 1B1Q9Y6L6
Others36 Solute carrier organic anion transporter family member 1B3Q9NPD5
IC50290 nMSodium/potassium-transporting ATPase alpha-1 chainP05023