PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
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Identification
- Generic Name
- PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
- DrugBank Accession Number
- DB08547
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 430.5339
Monoisotopic: 430.23553882 - Chemical Formula
- C25H34O6
- 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 gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Pregnane steroids
- Direct Parent
- Gluco/mineralocorticoids, progestogins and derivatives
- Alternative Parents
- Steroid esters / 20-oxosteroids / 3-oxo delta-4-steroids / Delta-4-steroids / Cyclohexenones / Dicarboxylic acids and derivatives / Carboxylic acid esters / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 20-oxosteroid / 3-oxo-delta-4-steroid / 3-oxosteroid / Aliphatic homopolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Cyclic ketone / Cyclohexenone
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- dicarboxylic acid monoester, 3-oxo Delta(4)-steroid, steroid ester, 20-oxo steroid (CHEBI:45496)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JBBNFGYRYNBDIH-DBGGZKJISA-N
- InChI
- InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1
- IUPAC Name
- 4-{[(1S,3aS,3bS,9aR,9bS,10R,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-10-yl]oxy}-4-oxobutanoic acid
- SMILES
- [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(C[C@]12C)OC(=O)CCC(O)=O)C(C)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1dbm
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 0.0085 mg/mL ALOGPS logP 3.2 ALOGPS logP 3.11 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 4.22 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 97.74 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 114.34 m3·mol-1 Chemaxon Polarizability 46.96 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 + 0.9893 Blood Brain Barrier + 0.9555 Caco-2 permeable - 0.5797 P-glycoprotein substrate Substrate 0.692 P-glycoprotein inhibitor I Inhibitor 0.6853 P-glycoprotein inhibitor II Inhibitor 0.7125 Renal organic cation transporter Non-inhibitor 0.8215 CYP450 2C9 substrate Non-substrate 0.8437 CYP450 2D6 substrate Non-substrate 0.9295 CYP450 3A4 substrate Substrate 0.7494 CYP450 1A2 substrate Non-inhibitor 0.9568 CYP450 2C9 inhibitor Non-inhibitor 0.9089 CYP450 2D6 inhibitor Non-inhibitor 0.9617 CYP450 2C19 inhibitor Non-inhibitor 0.9474 CYP450 3A4 inhibitor Non-inhibitor 0.8012 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9253 Ames test Non AMES toxic 0.9284 Carcinogenicity Non-carcinogens 0.9547 Biodegradation Not ready biodegradable 0.9545 Rat acute toxicity 2.3116 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8937 hERG inhibition (predictor II) Non-inhibitor 0.7903
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-0095200000-92122333c7256fc7f3fb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1009700000-eb468b84e18e1bc5a3f8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03xs-1194100000-e46a884b84c2ded316b8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-2019000000-737cce0fae1ba4b037fa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-024l-2933100000-596225284bc3961fa6e8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05i0-9024500000-d5a9072f8d60e4031bb3 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]- 198.04207 predictedDeepCCS 1.0 (2019) [M+H]+ 199.93747 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.76897 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