2-Hydroxy Estrone - Moligand™, ≥95% , CAS No.362-06-1

CAS: 362-06-1 Cat. No.: H336198 Formule: C₁₈H₂₂O₃ Poids moléculaire: 286.37 Numéro CE: 636-847-3

QUALITÉ & PURETÉ Moligand™, ≥95%

Synonyms

Catecholestrone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

2-Hydroxy Estrone is an Estradiol metabolite.

application：

2-Hydroxyestrone (2OHE1) is a metabolite of the endogenous estrogen estrone. 2OHE1 is formed predominantly by the action of cytochrome P450 (CYP) enzymes CYP1A1, CYP1A2, and CYP1B1. 2OHE1 and 16OHE1 are reported to be associated with breast carcinogenesis.

Spécifications

Synonymes

Catecholestrone

Spécifications et pureté

Moligand™, ≥95%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥95%

Noms et identifiants

Pubchem Sid

528757581

Sourires canoniques

CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O

IUPAC Name

(8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

InChIKey

SWINWPBPEKHUOD-JPVZDGGYSA-N

INCHI

1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1

Isomères SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O

Poids moléculaire

286.37

Reaxy-Rn

2059712

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2059712&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 3-hydroxysteroids 17-oxosteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-hydroxysteroid - 2-hydroxysteroid - Hydroxysteroid - 17-oxosteroid - Oxosteroid - Phenanthrene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Ketone - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
• External Descriptors: C18 steroids (estrogens) 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

Cibles associées (humaines)

UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

Discover Target: UGT1A4

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UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)

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UGT2B4 Tbio UDP-glucuronosyltransferase 2B4 (139 Activities)

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UGT2B15 Tbio UDP-glucuronosyltransferase 2B15 (172 Activities)

Discover Target: UGT2B15

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UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)

Discover Target: UGT1A1

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UGT1A8 Tbio UDP-glucuronosyltransferase 1-8 (233 Activities)

Discover Target: UGT1A8

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UGT1A10 Tbio UDP-glucuronosyltransferase 1-10 (257 Activities)

Discover Target: UGT1A10

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Cibles associées (non humaines)

SULT1E1 Estrogen sulfotransferase (8 Activities)

Discover Target: SULT1E1

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in DMSO and Methanol
• Point de fusion (°C): 199-201°C (lit.)
• Poids moléculaire: 286.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 286.157 Da
• Monoisotopic Mass: 286.157 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 448.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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