α-Solanina - Moligand™, ≥95% , CAS No.20562-02-1

CAS: 20562-02-1 Cat. No.: S329269 Fórmula: C₄₅H₇₃NO₁₅ Peso molecular: 868.06 Beilstein Registry Number: 77607 Número EC: 243-879-8 PubChem CID: 9549171

GRADE & PURITY Moligand™, ≥95%

Synonyms

A4442 | alpha-isopropyl-veratryl cyanide | BPBio1_000704 | SR-01000721955-4 | alpha -Solanine | Prestwick3_000640 | SR-01000721955 | alpha-Solanine | beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-gl

Storage

Protegido de la luz,Almacenar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

la α-solanina es un trisacárido unido a la solanidina. Clasificada como un glicoalcaloide esteroidal, la α-Solanina está formada por glucosa, galactosa y ramnosa. La α-Solanina se encuentra principalmente en las patatas. En las células de cáncer de páncreas, la α-Solanina puede mostrar un potencial anticancerígeno.

Specifications

Sinónimos

A4442 | alpha-isopropyl-veratryl cyanide | BPBio1_000704 | SR-01000721955-4 | alpha -Solanine | Prestwick3_000640 | SR-01000721955 | alpha-Solanine | beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-gl

Especificaciones y pureza

Moligand™, ≥95%

Fuente

natural source

Condiciones de almacenamiento de almacenamiento

Protegido de la luz,Almacenar a -20°C

Enviado en

Hielera + almohadillas de hielo

Grado

Moligand™

Pureza

≥95%

Propiedades del producto

• pKa: pKa: 12.78 (Predicted), pKa: 11.57 (Predicted)

Nombres e identificadores

• Pubchem Sid: 528768812
• Sonrisas canónicas: CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChIKey: ZGVSETXHNHBTRK-UDJLNJFBSA-N
• INCHI: 1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
• Isómeros SMILES: C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C
• WGK Alemania: 3
• RTECS: WF0250000
• PubChem CID: 9549171
• Peso molecular: 868.06
• Beilstein: 77607

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal saponins
• Alternative Parents: Diterpene glycosides Solanidines and derivatives Oligosaccharides Azasteroids and derivatives Delta-5-steroids Diterpenoids O-glycosyl compounds Indolizidines Alkaloids and derivatives Piperidines N-alkylpyrrolidines Oxanes Secondary alcohols Trialkylamines Oxacyclic compounds Acetals Polyols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroidal saponin - Diterpene glycoside - Solanidane skeleton - Oligosaccharide - Diterpenoid - Steroidal alkaloid - Azasteroid - Delta-5-steroid - Terpene glycoside - Glycosyl compound - O-glycosyl compound - Alkaloid or derivatives - Indolizidine - Piperidine - Oxane - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Acetal - Organoheterocyclic compound - Azacycle - Oxacycle - Polyol - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Primary alcohol - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
• External Descriptors: organic heterohexacyclic compound - trisaccharide derivative - steroid saponin

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)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)

Discover Target: TSG101

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

Discover Target: CGA

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CRHR2 Tchem Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein (4148 Activities)

Discover Target: CRHR2

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Objetivos asociados (no humanos)

Cruzipain (33337 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in pyridine (50 mg/ml), and hot alcohol. Insoluble in water, chloroform, and ether.
• Sensibilidad: Light sensitive；Heat sensitive
• Rotación específica [α]: α20D-60 in pyridine
• Punto de fusión (°C): 270-290° C
• Peso molecular: 868.100 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 8
• Exact Mass: 867.498 Da
• Monoisotopic Mass: 867.498 Da
• Topological Polar Surface Area: 241.000 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 1590.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 26
• 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

Referencias

1. Yuan-yuan Zhai, Qiang Wang, Qi-yao Nong, Mei-yu Gao, Ying Zhang, Qin-wen Xiao, Yuan Tian, Zun-jian Zhang, Feng-guo Xu, Pei Zhang.  (2025)  Pitavastatin overcomes multi-drug resistance in CRC and NSCLC by targeting the NRP1-ZFX axis.  BIOCHEMICAL PHARMACOLOGY,      [PMID:40684995] [10.1016/j.bcp.2025.117183]