Identification
- Generic Name
- Etiocholanedione
- DrugBank Accession Number
- DB07375
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for Etiocholanedione (DB07375)
- 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
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UIg gamma-2 chain C region Not Available Humans UIg gamma-1 chain C region Not Available Humans UIg kappa chain C region Not Available Humans UIg kappa chain V-II region RPMI 6410 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
-
Pathway Category Androstenedione Metabolism Metabolic - Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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
- 一般引用
- 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 TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 33.793 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规则 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
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - EI-B GC-MS splash10-0079-2960000000-ea444704310ecd83d3ce GC-MS Spectrum - GC-EI-TOF GC-MS splash10-052f-3921000000-17fcd3fbf7ce3dec6b0b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0190000000-274e4abb4afd97e047bd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05a9-0490000000-ea747ee7d3b074178ffe Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0h04-2790000000-f49dc8e9045f408d3658 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-66fb88cf829fcdb74c4c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-dcc70e0ff918620e20dc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-3190000000-eb4a160989f10eb86d96
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets tounlock new
insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGHG2
- Uniprot ID
- P01859
- Uniprot Name
- Ig gamma-2 chain C region
- 分子量
- 35900.445 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGHG1
- Uniprot ID
- P01857
- Uniprot Name
- Ig gamma-1 chain C region
- 分子量
- 36105.695 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGKC
- Uniprot ID
- P01834
- Uniprot Name
- Ig kappa chain C region
- 分子量
- 11608.765 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Antigen binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P06310
- Uniprot Name
- Ig kappa chain V-II region RPMI 6410
- 分子量
- 14706.62 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