DTX

DIGITOXIGENIN

Created:	2002-05-15
Last modified:	2021-03-13

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3 entries where DTX is found as a standalone ligand1 entries where DTX is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	8
Bond Count	65
Aromatic Bond Count	0

2D diagram of DTX

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Chemical Component Summary
Name	DIGITOXIGENIN
Synonyms	4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
Systematic Name (OpenEye OEToolkits)	4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-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 O₄
Molecular Weight	374.514
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)CCC3(C)C5CC4)C
SMILES	CACTVS	3.341	C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
SMILES	OpenEye OEToolkits	1.5.0	CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O
Canonical SMILES	CACTVS	3.341	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[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]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
InChI	InChI	1.03	InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
InChIKey	InChI	1.03	XZTUSOXSLKTKJQ-CESUGQOBSA-N

Drug Info: DrugBank

DrugBank ID	DB04177
Name	Digitoxigenin
Groups	experimental
Description	Digitoxigenin is a cardenolide which is the aglycon of digitoxin.
Synonyms	Echujetin Thevetigenin Evonogenin Cerberigenin Digitoxigenin
Categories	Cardanolides Cardenolides Cardiac Glycosides Fused-Ring Compounds Glycosides Steroids
CAS number	143-62-4

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1453
PubChem	4369270
ChEMBL	CHEMBL1453
ChEBI	CHEBI:42219
CCDC/CSD	KUMROZ

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.