Etiocholanedione
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Identification
- Generic Name
- Etiocholanedione
- DrugBank Accession Number
- DB07375
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 288.4244
Monoisotopic: 288.20893014 - Chemical Formula
- C19H28O2
- Synonyms
- 5beta-androstane-3,17-dione
- 5β-androstane-3,17-dione
- Etiocholane-3,17-dione
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UImmunoglobulin heavy constant gamma 2 Not Available Humans UImmunoglobulin heavy constant gamma 1 Not Available Humans UImmunoglobulin kappa constant Not Available Humans UImmunoglobulin kappa variable 2-30 Not Available Humans - 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
Pathway Category Androstenedione Metabolism Metabolic - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Androstane steroids
- Direct Parent
- Androgens and derivatives
- Alternative Parents
- 3-oxo-5-beta-steroids / 17-oxosteroids / Cyclic ketones / Organic oxides / Hydrocarbon derivatives
- Substituents
- 17-oxosteroid / 3-oxo-5-beta-steroid / 3-oxosteroid / Aliphatic homopolycyclic compound / Androgen-skeleton / Carbonyl group / Cyclic ketone / Hydrocarbon derivative / Ketone / Organic oxide
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- androstane-3,17-dione (CHEBI:16985) / C19 steroids (androgens) and derivatives, Androstane and derivatives (C03772) / C19 steroids (androgens) and derivatives (LMST02020058)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 213MVW2TZD
- CAS number
- 1229-12-5
- InChI Key
- RAJWOBJTTGJROA-QJISAEMRSA-N
- InChI
- InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1
- IUPAC Name
- (3aS,3bR,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-dione
- SMILES
- [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003769
- KEGG Compound
- C03772
- PubChem Compound
- 440114
- PubChem Substance
- 99443846
- ChemSpider
- 389114
- ChEBI
- 16985
- ChEMBL
- CHEMBL1230988
- ZINC
- ZINC000004096200
- PDBe Ligand
- ANO
- Wikipedia
- Etiocholanedione
- PDB Entries
- 1dbk / 2o5z
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 0.00739 mg/mL ALOGPS logP 3.4 ALOGPS logP 3.97 Chemaxon logS -4.6 ALOGPS pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.14 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 82.78 m3·mol-1 Chemaxon Polarizability 33.79 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9892 Caco-2 permeable + 0.8115 P-glycoprotein substrate Non-substrate 0.535 P-glycoprotein inhibitor I Inhibitor 0.7024 P-glycoprotein inhibitor II Non-inhibitor 0.6687 Renal organic cation transporter Non-inhibitor 0.7299 CYP450 2C9 substrate Non-substrate 0.8178 CYP450 2D6 substrate Non-substrate 0.8995 CYP450 3A4 substrate Substrate 0.6705 CYP450 1A2 substrate Non-inhibitor 0.8895 CYP450 2C9 inhibitor Non-inhibitor 0.9285 CYP450 2D6 inhibitor Non-inhibitor 0.9635 CYP450 2C19 inhibitor Non-inhibitor 0.9403 CYP450 3A4 inhibitor Non-inhibitor 0.8781 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9568 Ames test Non AMES toxic 0.9358 Carcinogenicity Non-carcinogens 0.8986 Biodegradation Not ready biodegradable 0.9685 Rat acute toxicity 1.8398 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8695 hERG inhibition (predictor II) Non-inhibitor 0.6339
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.7798819 predictedDarkChem Lite v0.1.0 [M-H]- 176.7782819 predictedDarkChem Lite v0.1.0 [M-H]- 176.5355819 predictedDarkChem Lite v0.1.0 [M-H]- 170.96819 predictedDeepCCS 1.0 (2019) [M+H]+ 176.8363819 predictedDarkChem Lite v0.1.0 [M+H]+ 176.6092819 predictedDarkChem Lite v0.1.0 [M+H]+ 176.8404819 predictedDarkChem Lite v0.1.0 [M+H]+ 173.11705 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.1804819 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.1712819 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.8346819 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.40561 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsImmunoglobulin heavy constant gamma 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Constant region of immunoglobulin heavy chains. Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens (PubMed:20176268, PubMed:22158414). The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen (PubMed:17576170, PubMed:20176268)
- Specific Function
- antigen binding
- Gene Name
- IGHG2
- Uniprot ID
- P01859
- Uniprot Name
- Immunoglobulin heavy constant gamma 2
- Molecular Weight
- 43805.48 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
2. DetailsImmunoglobulin heavy constant gamma 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Constant region of immunoglobulin heavy chains. Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens (PubMed:20176268, PubMed:22158414). The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen (PubMed:17576170, PubMed:20176268). Mediates IgG effector functions on monocytes triggering ADCC of virus-infected cells
- Specific Function
- antigen binding
- Gene Name
- IGHG1
- Uniprot ID
- P01857
- Uniprot Name
- Immunoglobulin heavy constant gamma 1
- Molecular Weight
- 43911.6 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
3. DetailsImmunoglobulin kappa constant
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Constant region of immunoglobulin light chains. Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens (PubMed:20176268, PubMed:22158414). The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen (PubMed:17576170, PubMed:20176268)
- Specific Function
- antigen binding
- Gene Name
- IGKC
- Uniprot ID
- P01834
- Uniprot Name
- Immunoglobulin kappa constant
- Molecular Weight
- 11764.95 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
4. DetailsImmunoglobulin kappa variable 2-30
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- V region of the variable domain of immunoglobulin light chains that participates in the antigen recognition (PubMed:24600447). Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens (PubMed:20176268, PubMed:22158414). The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen (PubMed:17576170, PubMed:20176268)
- Specific Function
- antigen binding
- Gene Name
- IGKV2-30
- Uniprot ID
- P06310
- Uniprot Name
- Immunoglobulin kappa variable 2-30
- Molecular Weight
- 13184.875 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52