Solasodine , CAS No.126-17-0

CAS: 126-17-0 Cat. No.: S125251 Formule: C₂₇H₄₃NO₂ Poids moléculaire: 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

Vue d’ensemble

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

Synonymes

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Pubchem Sid

504758790

Pubchem Sid Url

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

Sourires canoniques

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

Isomères 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

Poids moléculaire

413.64

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Description: 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

Cibles associées (humaines)

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

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

Discover Target: APEX1

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

Cibles associées (non humaines)

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

ATP-dependent molecular chaperone HSP82 (2186 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: 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.
• Sensibilité: light sensitive
• Poids moléculaire: 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