Tomatidine hydrochloride - 2mM in DMSO , CAS No.6192-62-7

CAS: 6192-62-7 Cat. No.: T425128 Peso molecular: 452.11 Beilstein Registry Number: 3920740 Número EC: 103-348-2 PubChem CID: 60196284

GRADE & PURITY 2mM in DMSO

Synonyms

Spirpsolan-3-Ol-(3B,5A,22B,25C) HCl | CAS-6192-62-7 | Tomatidin hydrochloride | A868597 | Spirosolan-3-ol, hydrochloride (1:1), (3beta,5alpha,22beta,25S)- | UNII-ENY5VJU5UB | CCG-269252 | ENY5VJU5UB | SCHEMBL2979618 | Tomatidine (hydrochloride) | (1R,2S,4

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Tomatidine hydrochloride is a steriodal alkaloid structurally sumilar to cyclopamine but does not inhibit hedgehog pathway. It can be employed as a negative control for cyclopamine and KAAD-cyclopamine.

Specifications

Sinónimos

Spirpsolan-3-Ol-(3B, 5A, 22B, 25C) HCl | CAS-6192-62-7 | Tomatidin hydrochloride | A868597 | Spirosolan-3-ol, hydrochloride (1:1), (3beta, 5alpha, 22beta, 25S)- | UNII-ENY5VJU5UB | CCG-269252 | ENY5VJU5UB | SCHEMBL2979618 | Tomatidine (hydrochloride) | (1R, 2S, 4

Especificaciones y pureza

2mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1.Cl
• IUPAC Name: (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol;hydrochloride
• InChIKey: SXXHVPYRDFJKPG-VXJLCZPPSA-N
• INCHI: 1S/C27H45NO2.ClH/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4;/h16-24,28-29H,5-15H2,1-4H3;1H/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-;/m0./s1
• Isómeros SMILES: C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1.Cl
• WGK Alemania: 3
• PubChem CID: 60196284
• Peso molecular: 452.11
• Beilstein: 3920740

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Steroidal alkaloids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroidal alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Spirosolanes and derivatives
• Alternative Parents: 3-beta-hydroxysteroids Azasteroids and derivatives Azaspirodecane derivatives Alkaloids and derivatives Piperidines Tetrahydrofurans Secondary alcohols Hemiaminals Cyclic alcohols and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Spirosolane skeleton - 3-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxysteroid - Azasteroid - Azaspirodecane - Alkaloid or derivatives - Piperidine - Cyclic alcohol - Tetrahydrofuran - Hemiaminal - Secondary alcohol - Secondary amine - Azacycle - Oxacycle - Secondary aliphatic amine - Organoheterocyclic compound - Alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Hydrochloride - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as spirosolanes and derivatives. These are steroidal alkaloids with a structure containing a spirosolane skeleton. Siporosolane is a polycyclic compound that is characterized by a 1-oxa-6-azaspiro[4.5]decane moiety where the oxolane ring is fused to a docosahydronaphth[2,1:4',5']indene ring system. Spirosolane arises from the conversion of a cholestane side-chain into a bicyclic system containing a piperidine and a tetrahydrofuran ring.
• 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

Objetivos asociados (humanos)

HEK293 (82097 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 452.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 451.322 Da
• Monoisotopic Mass: 451.322 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 696.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• 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: 2

XLogP3