Tetrahydrocortisone - Moligand™, ≥98% , CAS No.53-05-4

CAS: 53-05-4 Cat. No.: T693364 Molecular Weight: 364.5

GRADE & PURITY Moligand™, ≥98%

Synonyms

(3α,5β)-3,17,21-trihydroxy-pregnane-11,20-dione | NSC 76984 | 5β-Tetrahydrocortisone | THE | Urocortisone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Tetrahydrocortisone is a stress-induced hormone. Tetrahydrocortisone is also a urinary metabolite of Cortisone derived from the reduction of Cortisone by 5-reductase

Specifications

Synonyms

(3α, 5β)-3, 17, 21-trihydroxy-pregnane-11, 20-dione | NSC 76984 | 5β-Tetrahydrocortisone | THE | Urocortisone

Specifications & Purity

Moligand™, ≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O
• IUPAC Name: (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
• InChIKey: SYGWGHVTLUBCEM-ZIZPXRJBSA-N
• INCHI: 1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1
• Isomeric SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
• Molecular Weight: 364.5
• Reaxy-Rn: 3459303
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3459303&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 3-alpha-hydroxysteroids 17-hydroxysteroids 11-oxosteroids Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Cyclic alcohols and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 21-hydroxysteroid - 20-oxosteroid - Pregnane-skeleton - 3-hydroxysteroid - 11-oxosteroid - Oxosteroid - 3-alpha-hydroxysteroid - 17-hydroxysteroid - Cyclic alcohol - Tertiary alcohol - Alpha-hydroxy ketone - Ketone - Secondary alcohol - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Primary alcohol - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
• External Descriptors: Glucocorticoids - C21 steroids (gluco/mineralocorticoids, progestogens) 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)

UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

Discover Target: UGT1A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)

Discover Target: UGT2B7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

UGT2B4 Tbio UDP-glucuronosyltransferase 2B4 (139 Activities)

Discover Target: UGT2B4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

UGT2B15 Tbio UDP-glucuronosyltransferase 2B15 (172 Activities)

Discover Target: UGT2B15

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 364.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 364.225 Da
• Monoisotopic Mass: 364.225 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 632.000
• 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