5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
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Identification
- Generic Name
- 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
- DrugBank Accession Number
- DB08510
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 418.5662
Monoisotopic: 418.271924326 - Chemical Formula
- C25H38O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg gamma-2 chain C region 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
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- 20-oxosteroid / Aliphatic homopolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Ketone / Organic oxide
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- dicarboxylic acid monoester, 20-oxo steroid, sterol ester (CHEBI:62043)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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,3aS,3bR,5aS,7S,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-oxobutanoic acid
- SMILES
- [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O)C(C)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 2dbl
Clinical Trials
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 0.00175 mg/mL ALOGPS logP 4.37 ALOGPS logP 4.25 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 4.11 Chemaxon pKa (Strongest Basic) -6.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.67 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 112.95 m3·mol-1 Chemaxon Polarizability 48.08 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9796 Blood Brain Barrier + 0.9621 Caco-2 permeable - 0.5911 P-glycoprotein substrate Substrate 0.6091 P-glycoprotein inhibitor I Inhibitor 0.6459 P-glycoprotein inhibitor II Inhibitor 0.7897 Renal organic cation transporter Non-inhibitor 0.8611 CYP450 2C9 substrate Non-substrate 0.8037 CYP450 2D6 substrate Non-substrate 0.9344 CYP450 3A4 substrate Substrate 0.6864 CYP450 1A2 substrate Non-inhibitor 0.955 CYP450 2C9 inhibitor Non-inhibitor 0.9104 CYP450 2D6 inhibitor Non-inhibitor 0.9767 CYP450 2C19 inhibitor Non-inhibitor 0.9579 CYP450 3A4 inhibitor Non-inhibitor 0.8218 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9769 Ames test Non AMES toxic 0.9169 Carcinogenicity Non-carcinogens 0.9299 Biodegradation Not ready biodegradable 0.9862 Rat acute toxicity 2.1566 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9442 hERG inhibition (predictor II) Non-inhibitor 0.7179
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0096400000-b6fcbd75c6f34077e676 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-2009200000-b2c9e5b257394e91ee2d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-1000-2097400000-ee9a66f27d8cfe10d1c1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-9068000000-0e4a8baccae4792bd692 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gb9-1397100000-0b5601a1f575f4e28e5f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-9001000000-8f5b5b676bb5bf4d2dd6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.2953 predictedDeepCCS 1.0 (2019) [M+H]+ 197.19072 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.06635 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIg 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
- 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 21:32 / Updated at June 12, 2020 16:52