DOG

DIGOXIGENIN

Created:	2002-05-06
Last modified:	2020-06-05

Find Related PDB Entry
5 entries where DOG is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	9
Bond Count	66
Aromatic Bond Count	0

2D diagram of DOG

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	DIGOXIGENIN
Synonyms	4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
Systematic Name (OpenEye OEToolkits)	4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
Formula	C₂₃ H₃₄ O₅
Molecular Weight	390.513
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1OCC(=C1)C5C4(C(O)CC3C(CCC2CC(O)CCC23C)C4(O)CC5)C
SMILES	CACTVS	3.341	C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2C[CH](O)[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
SMILES	OpenEye OEToolkits	1.5.0	CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
Canonical SMILES	CACTVS	3.341	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
InChI	InChI	1.03	InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
InChIKey	InChI	1.03	SHIBSTMRCDJXLN-KCZCNTNESA-N

Drug Info: DrugBank

DrugBank ID	DB03671
Name	Digoxigenin
Groups	experimental
Description	Digoxigenin is a cardenolide which is the aglycon of digoxin. Can be obtained by hydrolysis of digoxin or from Digitalis orientalis L. and Digitalis lanata Ehrh.
Synonyms	Digoxigenin Lanadigenin
Categories	Cardanolides Cardenolides Cardiac Glycosides Digoxin and derivatives Fused-Ring Compounds Glycosides Steroids
CAS number	1672-46-4

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1153
PubChem	15478
ChEMBL	CHEMBL1153
ChEBI	CHEBI:42098

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.