Digitoxigenin
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Digitoxigenin
- DrugBank Accession Number
- DB04177
- Background
Digitoxigenin is a cardenolide which is the aglycon of digitoxin.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 374.5137
Monoisotopic: 374.245709576 - Chemical Formula
- C23H34O4
- Synonyms
- Cerberigenin
- Echujetin
- Evonogenin
- Thevetigenin
- External IDs
- NSC-407806
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ASodium/potassium-transporting ATPase subunit alpha-1 inhibitorHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as cardenolides and derivatives. These are steroid lactones containing a furan-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Steroid lactones
- Direct Parent
- Cardenolides and derivatives
- Alternative Parents
- 3-beta-hydroxysteroids / 14-hydroxysteroids / Butenolides / Tertiary alcohols / Enoate esters / Secondary alcohols / Lactones / Cyclic alcohols and derivatives / Oxacyclic compounds / Monocarboxylic acids and derivatives show 3 more
- Substituents
- 14-hydroxysteroid / 2-furanone / 3-beta-hydroxysteroid / 3-hydroxysteroid / Alcohol / Aliphatic heteropolycyclic compound / Alpha,beta-unsaturated carboxylic ester / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester show 15 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- 3beta-hydroxy steroid, 14beta-hydroxy steroid (CHEBI:42219) / Cardanolides and derivatives (LMST01120001)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- S63WOD4VOL
- CAS number
- 143-62-4
- InChI Key
- XZTUSOXSLKTKJQ-CESUGQOBSA-N
- InChI
- 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
- IUPAC Name
- 4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
- SMILES
- [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369270
- PubChem Substance
- 46508220
- ChemSpider
- 3571902
- BindingDB
- 66977
- ChEBI
- 42219
- ChEMBL
- CHEMBL1453
- ZINC
- ZINC000003875959
- PDBe Ligand
- DTX
- Wikipedia
- Digitoxigenin
- PDB Entries
- 1lnm / 7w11 / 7w1b / 8inj
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0244 mg/mL ALOGPS logP 2.72 ALOGPS logP 3.07 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 7.18 Chemaxon pKa (Strongest Basic) 0.25 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 103.64 m3·mol-1 Chemaxon Polarizability 42.57 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.997 Blood Brain Barrier + 0.6906 Caco-2 permeable + 0.6344 P-glycoprotein substrate Substrate 0.7862 P-glycoprotein inhibitor I Non-inhibitor 0.8372 P-glycoprotein inhibitor II Non-inhibitor 0.7479 Renal organic cation transporter Non-inhibitor 0.7858 CYP450 2C9 substrate Non-substrate 0.8069 CYP450 2D6 substrate Non-substrate 0.9067 CYP450 3A4 substrate Substrate 0.7478 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.9355 CYP450 2D6 inhibitor Non-inhibitor 0.9253 CYP450 2C19 inhibitor Non-inhibitor 0.9237 CYP450 3A4 inhibitor Non-inhibitor 0.6717 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8681 Ames test Non AMES toxic 0.8839 Carcinogenicity Non-carcinogens 0.9627 Biodegradation Not ready biodegradable 0.8906 Rat acute toxicity 2.9314 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9699 hERG inhibition (predictor II) Inhibitor 0.5355
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.2438262 predictedDarkChem Lite v0.1.0 [M-H]- 201.3098262 predictedDarkChem Lite v0.1.0 [M-H]- 186.37599 predictedDeepCCS 1.0 (2019) [M+H]+ 203.3558262 predictedDarkChem Lite v0.1.0 [M+H]+ 202.1236262 predictedDarkChem Lite v0.1.0 [M+H]+ 188.27141 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.8928262 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.5716262 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.04959 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients (PubMed:29499166, PubMed:30388404). Could also be part of an osmosensory signaling pathway that senses body-fluid sodium levels and controls salt intake behavior as well as voluntary water intake to regulate sodium homeostasis (By similarity)
- Specific Function
- ATP binding
- Gene Name
- ATP1A1
- Uniprot ID
- P05023
- Uniprot Name
- Sodium/potassium-transporting ATPase subunit alpha-1
- Molecular Weight
- 112895.01 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22