Triptophenolide - ≥98% , CAS No.74285-86-2

CAS: 74285-86-2 Cat. No.: T414322 Fórmula: C₂₀H₂₄O₃ Peso molecular: 312.4 PubChem CID: 173273

GRAU & PUREZA ≥98%

Synonyms

s9045 | (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one | (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e]isobenzofuran-1-one | CCG-38739 | KBio2_002202 | KBio2_007338

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Triptophenolide Triptophenolide (Hypolide), derived from Tripterygium wilfordii, is a pan-antagonist for wild-type and mutant androgen receptors with the IC50 values of 260 nM for AR-WT, 480 nM for AR-F876L, 388 nM for AR-T877A, and 437 nM for W741C+T877A.

Targets

AR-WT ; AR-T877A ; AR-F876L 260 nM; 388 nM; 480 nM

Especificações

Sinónimos

s9045 | (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one | (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e]isobenzofuran-1-one | CCG-38739 | KBio2_002202 | KBio2_007338

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Triptophenolide (Hypolide), derived from Tripterygium wilfordii, is a pan-antagonist for wild-type and mutant androgen receptors with the IC50 values of 260 nM for AR-WT, 480 nM for AR-F876L, 388 nM for AR-T877A, and 437 nM for W741C+T877A.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

4.63

Contagem HBD

1

Ligação rotativa

1

Nomes e identificadores

Pubchem Sid

504757671

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757671

Sorrisos canónicos

CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)COC4=O)C)O

IUPAC Name

(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one

InChIKey

KPXIBWGPZSPABK-FXAWDEMLSA-N

INCHI

1S/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1

SMILES isoméricas

CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)O

PubChem CID

173273

Peso molecular

312.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxosteroids
• Alternative Parents: Hydroxysteroids 17-oxosteroids Oxasteroids and derivatives Phenanthrenes and derivatives Tetralins 1-hydroxy-4-unsubstituted benzenoids Butenolides Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxysteroid - Hydroxysteroid - 17-oxosteroid - Oxosteroid - 16-oxasteroid - Phenanthrene - Tetralin - 1-hydroxy-4-unsubstituted benzenoid - 2-furanone - Benzenoid - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.
• External Descriptors: Not available

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

Alvos associados (humanos)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

MCF7 (126967 Activities)

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PC-3 (62116 Activities)

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SK-OV-3 (52876 Activities)

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U-251 (51189 Activities)

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A549 (127892 Activities)

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HepG2 (196354 Activities)

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Bcap37 (715 Activities)

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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

Alvos associados (não humanos)

Pseudomonas fluorescens (1630 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 62 mg/mL (198.46 mM)
• DMSO (mg/mL) Solubilidade máxima: 10
• DMSO (mM) Solubilidade máxima: 32.0099604753812
• Peso molecular: 312.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 312.173 Da
• Monoisotopic Mass: 312.173 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 549.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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