Alloepipregnanolone - Moligand™, ≥99% , CAS No.516-55-2

CAS: 516-55-2 Cat. No.: I340247 Molecular Weight: 318.49

GRADE & PURITY Moligand™, ≥99%

Synonyms

Epiallopregnanolone | Allopregnanolone | Allopregnan-3beta-ol-20-one | Isopregnanolone | Isoallopregnanolone | 3beta-Hydroxy-5alpha-tetrahydroprogesterone | NSC 97078 | U 0949 | 5alpha-Pregnane-3beta-ol-20-one | 3beta-Hydroxy-5alpha-pregnan-20-one | 3beta

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Isoprogesterone is a neurosteroid extracted from progesterone hormone. It is produced in the central nervous system and is a positive and ectopic regulator of GABAA receptor, which is the main inhibitory neurotransmitter receptor in the brain. It can enhance the function of GABAA receptor, so it is an important molecule in neurobiology and pharmacology. Isoprogesterone is involved in regulating stress responses and has been studied to regulate mood and behavior. Its interaction with GABAA receptor makes it a target worthy of further study in the field of neuroscience.

Specifications

Synonyms

Epiallopregnanolone | Allopregnanolone | Allopregnan-3beta-ol-20-one | Isopregnanolone | Isoallopregnanolone | 3beta-Hydroxy-5alpha-tetrahydroprogesterone | NSC 97078 | U 0949 | 5alpha-Pregnane-3beta-ol-20-one | 3beta-Hydroxy-5alpha-pregnan-20-one | 3beta

Specifications & Purity

Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
• IUPAC Name: 1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• InChIKey: AURFZBICLPNKBZ-FZCSVUEKSA-N
• INCHI: 1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1
• Isomeric SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
• Molecular Weight: 318.49
• Reaxy-Rn: 2565049
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2565049&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 3-beta-hydroxysteroids Secondary alcohols Ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxysteroid - Oxosteroid - Cyclic alcohol - Ketone - Secondary alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• 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.
• External Descriptors: C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HepG2 (196354 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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Associated Targets(non-human)

Mus musculus (284745 Activities)

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Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO；Ethanol
• Melt Point(°C): 185-187° C
• Molecular Weight: 318.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 318.256 Da
• Monoisotopic Mass: 318.256 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1