Solasodine , CAS No.126-17-0

CAS: 126-17-0 Cat. No.: S125251 Summenformel: C₂₇H₄₃NO₂ Molekulargewicht: 413.64 PubChem CID: 442985

Synonyms

MLS001164064 | Spirosol-5-en-3-ol, (3beta,22alpha,25R)- | Purapuridine | SR-01000814832-4 | UNII-L40Y453Y96 | Prestwick3_000663 | SMR000539436 | BPBio1_000799 | NSC178260 | NSC-178260 | SOLASODINE [MI] | NSC-179187 | SR-01000814832-3 | AS-57305 | SMR00145

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Solasodine(Purapuridine) is a poisonous alkaloid chemical compound that occurs in plants of the Solanaceae family. Solasodine showed selective cytotoxicity against cervical cancer cell line (HeLa) and human myeloid leukemia cell line (U937).
A potentially useful precursor.

Specifications

Synonyme

MLS001164064 | Spirosol-5-en-3-ol, (3beta,22alpha,25R)- | Purapuridine | SR-01000814832-4 | UNII-L40Y453Y96 | Prestwick3_000663 | SMR000539436 | BPBio1_000799 | NSC178260 | NSC-178260 | SOLASODINE [MI] | NSC-179187 | SR-01000814832-3 | AS-57305 | SMR00145

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

Pubchem Sid

504758790

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758790

Kanonisches Lächeln

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1

IUPAC Name

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol

InChIKey

KWVISVAMQJWJSZ-VKROHFNGSA-N

INCHI

1S/C27H43NO2/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/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

Isomere 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=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1

PubChem CID

442985

Molekulargewicht

413.64

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Steroidal alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Spirosolanes and derivatives
• Alternative Parents: 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids Delta-5-steroids Azasteroids and derivatives Azaspirodecane derivatives Alkaloids and derivatives Piperidines Tetrahydrofurans Secondary alcohols Hemiaminals Cyclic alcohols and derivatives Oxacyclic compounds Azacyclic compounds Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Spirosolane skeleton - 3-hydroxy-delta-5-steroid - 3-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - Azasteroid - Delta-5-steroid - Azaspirodecane - Alkaloid or derivatives - Piperidine - Cyclic alcohol - Tetrahydrofuran - Secondary alcohol - Hemiaminal - Organoheterocyclic compound - Azacycle - Secondary aliphatic amine - Oxacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Alcohol - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Beschreibung: 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: Solanidines and alkaloid derivatives - Steroidal alkaloids

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

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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Saccharomyces cerevisiae (19171 Activities)

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Plasmodium falciparum (966862 Activities)

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Serine/threonine-protein phosphatase (23 Activities)

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ATP-dependent molecular chaperone HSP82 (2186 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Freely soluble in benzene, pyridine, chloroform, acetone (3.5 mg/ml) at 30 °C, methanol (9.5 mg/ml) at 30 °C, 95% ethanol (5.0 mg/ml) at 30 °C, n-hexane (<1.0 mg/ml) at 30 °C, and water (<1.0 mg/ml) at 30 °C. Practically insoluble in ether.
• Empfindlichkeit: light sensitive
• Molekulargewicht: 413.600 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 413.329 Da
• Monoisotopic Mass: 413.329 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 749.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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