NAV

Etiocholanedione

Identification

Generic Name
Etiocholanedione
DrugBank Accession Number
DB07375
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
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
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIg gamma-2 chain C regionNot AvailableHumans
UIg gamma-1 chain C regionNot AvailableHumans
UIg kappa chain C regionNot AvailableHumans
UIg kappa chain V-II region RPMI 6410Not AvailableHumans
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
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Toxicity

Not Available

Pathways
PathwayCategory
Androstenedione MetabolismMetabolic
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" 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 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
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 Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00739 mg/mLALOGPS
logP3.4ALOGPS
logP3.97Chemaxon
logS-4.6ALOGPS
pKa (Strongest Basic)-7.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area34.14 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity82.78 m3·mol-1Chemaxon
Polarizability33.79 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9892
Caco-2 permeable+0.8115
P-glycoprotein substrateNon-substrate0.535
P-glycoprotein inhibitor IInhibitor0.7024
P-glycoprotein inhibitor IINon-inhibitor0.6687
Renal organic cation transporterNon-inhibitor0.7299
CYP450 2C9 substrateNon-substrate0.8178
CYP450 2D6 substrateNon-substrate0.8995
CYP450 3A4 substrateSubstrate0.6705
CYP450 1A2 substrateNon-inhibitor0.8895
CYP450 2C9 inhibitorNon-inhibitor0.9285
CYP450 2D6 inhibitorNon-inhibitor0.9635
CYP450 2C19 inhibitorNon-inhibitor0.9403
CYP450 3A4 inhibitorNon-inhibitor0.8781
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9568
Ames testNon AMES toxic0.9358
CarcinogenicityNon-carcinogens0.8986
BiodegradationNot ready biodegradable0.9685
Rat acute toxicity1.8398 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8695
hERG inhibition (predictor II)Non-inhibitor0.6339
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03ea-0490000000-e4819053bc47c4809a6c
GC-MS Spectrum - EI-BGC-MSsplash10-0079-2960000000-ea444704310ecd83d3ce
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-052f-3921000000-17fcd3fbf7ce3dec6b0b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0090000000-533e92992b5287f7efa4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-712e47bf411f8983ac88
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-f4ed9d4a226a312b6dc2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-2590000000-103d1711db93d1d67f0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-007a-1090000000-df491fa345beb3a2de43
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-df2158133dc6a472703e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.7798819
predicted
DarkChem Lite v0.1.0
[M-H]-176.7782819
predicted
DarkChem Lite v0.1.0
[M-H]-176.5355819
predicted
DarkChem Lite v0.1.0
[M-H]-170.96819
predicted
DeepCCS 1.0 (2019)
[M+H]+176.8363819
predicted
DarkChem Lite v0.1.0
[M+H]+176.6092819
predicted
DarkChem Lite v0.1.0
[M+H]+176.8404819
predicted
DarkChem Lite v0.1.0
[M+H]+173.11705
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.1804819
predicted
DarkChem Lite v0.1.0
[M+Na]+177.1712819
predicted
DarkChem Lite v0.1.0
[M+Na]+176.8346819
predicted
DarkChem Lite v0.1.0
[M+Na]+179.40561
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig gamma-2 chain C region
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
Molecular Weight
35900.445 Da
References
  1. 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]
Details2. Ig gamma-1 chain C region
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
Molecular Weight
36105.695 Da
References
  1. 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]
Details3. Ig kappa chain C region
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
Molecular Weight
11608.765 Da
References
  1. 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]
Details4. Ig kappa chain V-II region RPMI 6410
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
Molecular Weight
14706.62 Da
References
  1. 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