5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE

Identification

Name
5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
Accession Number
DB08510
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 418.5662
Monoisotopic: 418.271924326
Chemical Formula
C25H38O5
InChI Key
UVTGFMKBPVLATL-DSOJQRAMSA-N
InChI
InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1
IUPAC Name
4-{[(1S,2S,5S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanoic acid
SMILES

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIg gamma-2 chain C regionNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5289324
PubChem Substance
99444981
ChemSpider
4451314
ChEBI
62043
HET
S5H
PDB Entries
2dbl

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00175 mg/mLALOGPS
logP4.37ALOGPS
logP4.25ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.11ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.95 m3·mol-1ChemAxon
Polarizability48.06 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9796
Blood Brain Barrier+0.9621
Caco-2 permeable-0.5911
P-glycoprotein substrateSubstrate0.6091
P-glycoprotein inhibitor IInhibitor0.6459
P-glycoprotein inhibitor IIInhibitor0.7897
Renal organic cation transporterNon-inhibitor0.8611
CYP450 2C9 substrateNon-substrate0.8037
CYP450 2D6 substrateNon-substrate0.9344
CYP450 3A4 substrateSubstrate0.6864
CYP450 1A2 substrateNon-inhibitor0.955
CYP450 2C9 inhibitorNon-inhibitor0.9104
CYP450 2D6 inhibitorNon-inhibitor0.9767
CYP450 2C19 inhibitorNon-inhibitor0.9579
CYP450 3A4 inhibitorNon-inhibitor0.8218
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9769
Ames testNon AMES toxic0.9169
CarcinogenicityNon-carcinogens0.9299
BiodegradationNot ready biodegradable0.9862
Rat acute toxicity2.1566 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9442
hERG inhibition (predictor II)Non-inhibitor0.7179
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Steroid esters
Direct Parent
Steroid esters
Alternative Parents
Pregnane steroids / 20-oxosteroids / Dicarboxylic acids and derivatives / Ketones / Carboxylic acid esters / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Pregnane-skeleton / Steroid ester / 20-oxosteroid / Oxosteroid / Dicarboxylic acid or derivatives / Ketone / Carboxylic acid ester / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
dicarboxylic acid monoester, 20-oxo steroid, sterol ester (CHEBI:62043)

Targets

Kind
Protein
Organism
Human
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. [PubMed:10592235]

Drug created on September 15, 2010 15:32 / Updated on December 01, 2017 16:05