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

CAS: 516-55-2 Cat. No.: I340247 Summenformel: C₂₁H₃₄O₂ Molekulargewicht: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

Moligand™, ≥99%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

528770157

Kanonisches Lächeln

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

Isomere 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

Molekulargewicht

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
    • Klasse Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

HepG2 (196354 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

Discover Target: G6PD

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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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Mus musculus (284745 Activities)

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

Discover Target: Gabrp

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO；Ethanol
• Schmelzpunkt (°C): 185-187° C
• Molekulargewicht: 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