PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE

Identification

Name
PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
Accession Number
DB08547
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 430.5339
Monoisotopic: 430.23553882
Chemical Formula
C25H34O6
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIg gamma-2 chain C regionNot 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
Learn about our commercial Adverse Effects data.
Learn More
Toxicity
Not Available
Affected organisms
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

Products

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)

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,2R,10S,11S,14S,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-17-yl]oxy}-4-oxobutanoic acid
SMILES
[H][[email protected]@]1(CC[[email protected]@]2([H])[[email protected]]3([H])CCC4=CC(=O)CC[[email protected]]4(C)[[email protected]@]3([H])[[email protected]@]([H])(C[[email protected]]12C)OC(=O)CCC(O)=O)C(C)=O

References

General References
Not Available
PubChem Compound
5289373
PubChem Substance
99445018
ChemSpider
4451359
ChEBI
45496
ZINC
ZINC000013512622
PDBe Ligand
SIH
PDB Entries
1dbm

Clinical Trials

Clinical Trials
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 Solubility0.0085 mg/mLALOGPS
logP3.2ALOGPS
logP3.11ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area97.74 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity114.34 m3·mol-1ChemAxon
Polarizability46.94 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9893
Blood Brain Barrier+0.9555
Caco-2 permeable-0.5797
P-glycoprotein substrateSubstrate0.692
P-glycoprotein inhibitor IInhibitor0.6853
P-glycoprotein inhibitor IIInhibitor0.7125
Renal organic cation transporterNon-inhibitor0.8215
CYP450 2C9 substrateNon-substrate0.8437
CYP450 2D6 substrateNon-substrate0.9295
CYP450 3A4 substrateSubstrate0.7494
CYP450 1A2 substrateNon-inhibitor0.9568
CYP450 2C9 inhibitorNon-inhibitor0.9089
CYP450 2D6 inhibitorNon-inhibitor0.9617
CYP450 2C19 inhibitorNon-inhibitor0.9474
CYP450 3A4 inhibitorNon-inhibitor0.8012
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9253
Ames testNon AMES toxic0.9284
CarcinogenicityNon-carcinogens0.9547
BiodegradationNot ready biodegradable0.9545
Rat acute toxicity2.3116 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8937
hERG inhibition (predictor II)Non-inhibitor0.7903
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

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:32 / Updated on June 12, 2020 10:52

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates