6α-Hydroxyestradiol - ≥95% , CAS No.1229-24-9

CAS: 1229-24-9 Cat. No.: H355436 Formula: C₁₈H₂₄O₃ Peso molecolare: 288.38 Numero EC: 634-140-4

GRADE & PURITY ≥95%

Synonyms

Estra-1,3,5(10)-triene-3,6,17-triol, (6.alpha.,17.beta.)- | 6.ALPHA.-HYDROXY-17.BETA.-ESTRADIOL | IL75Q4KU3Q | (1S,3aS,3bR,5S,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,5,7-triol | MLS000028696 | 6alpha-Hydrox

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

A metabolite of Estradiol.

Specifications

Sinonimi

Estra-1,3,5(10)-triene-3,6,17-triol, (6.alpha.,17.beta.)- | 6.ALPHA.-HYDROXY-17.BETA.-ESTRADIOL | IL75Q4KU3Q | (1S,3aS,3bR,5S,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,5,7-triol | MLS000028696 | 6alpha-Hydrox

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

• Pubchem Sid: 508810214
• Sorrisi canonici: CC12CCC3C(C1CCC2O)CC(C4=C3C=CC(=C4)O)O
• IUPAC Name: (6S,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
• InChIKey: QZZRQURPSRWTLG-WOVZSMEKSA-N
• INCHI: 1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16+,17+,18+/m1/s1
• Isomeri SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@@H](C4=C3C=CC(=C4)O)O
• Peso molecolare: 288.38
• Reaxy-Rn: 56988503
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=56988503&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: 6-hydroxysteroids 3-hydroxysteroids 17-hydroxysteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Cyclic alcohols and derivatives Polyols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-hydroxysteroid - 6-hydroxysteroid - Hydroxysteroid - 17-hydroxysteroid - Phenanthrene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Cyclic alcohol - Secondary alcohol - Polyol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Aromatic homopolycyclic compound
• Descrizione: 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: 6alpha-hydroxy steroid

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

Obiettivi associati (umani)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

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

MCF7 (126967 Activities)

Explore this target

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

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

Discover Target: UGT1A1

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

Obiettivi associati (non umani)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO (Slightly), Ethanol (Slightly, Sonicated), Methanol (Slightly)
• Punto di ebollizione (°C): 447.0-537.0° C at 760 mmHg
• Punto di fusione (°C): >205°C (dec.)
• Peso molecolare: 288.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 288.173 Da
• Monoisotopic Mass: 288.173 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 411.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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