Solamargine - Moligand™, ≥98% , CAS No.20311-51-7

CAS: 20311-51-7 Cat. No.: S414343 Summenformel: C₄₅H₇₃NO₁₅ Molekulargewicht: 868.06 EG-Nummer: 110-061-6 PubChem CID: 73611

QUALITÄT & REINHEIT Moligand™, ≥98%

Synonyms

(-)-SOLAMARGINE | CCG-270542 | s9145 | .DELTA.-SOLANIGRINE | CHEBI:9185 | 8KG991E7BN | HY-N0069 | AS-75093 | Solamargin | Solamargine | UNII-8KG991E7BN | AKOS030526705 | NSC-407810 | Q3489126 | DB12700 | DTXSID00942456 | A-Solanigrine | NSC 407810 | (2S,3

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

Solamargine Solamargine, a bioactive steroidal alkaloid isolated from Solanum aculeastrum, induces potent, non-selective cytotoxicity and P-gp inhibition.

Spezifikationen

Synonyme

(-)-SOLAMARGINE | CCG-270542 | s9145 | .DELTA.-SOLANIGRINE | CHEBI:9185 | 8KG991E7BN | HY-N0069 | AS-75093 | Solamargin | Solamargine | UNII-8KG991E7BN | AKOS030526705 | NSC-407810 | Q3489126 | DB12700 | DTXSID00942456 | A-Solanigrine | NSC 407810 | (2S,3

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

Solamargine, a bioactive steroidal alkaloid isolated from Solanum aculeastrum, induces potent, non-selective cytotoxicity and P-gp inhibition.

Storage

Protected from light,Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Note

Moligand™

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504754717

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754717

Kanonisches Lächeln

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1

IUPAC Name

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(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-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

InChIKey

MBWUSSKCCUMJHO-ZGXDEBHDSA-N

INCHI

1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/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@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1

PubChem CID

73611

Molekulargewicht

868.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal saponins
• Alternative Parents: Diterpene glycosides Spirosolanes and derivatives Oligosaccharides Azasteroids and derivatives Delta-5-steroids Diterpenoids O-glycosyl compounds Azaspirodecane derivatives Alkaloids and derivatives Piperidines Oxanes Tetrahydrofurans Hemiaminals Secondary alcohols Oxacyclic compounds Acetals Polyols Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroidal saponin - Diterpene glycoside - Spirosolane skeleton - Oligosaccharide - Diterpenoid - Steroidal alkaloid - Azasteroid - Delta-5-steroid - Terpene glycoside - O-glycosyl compound - Glycosyl compound - Azaspirodecane - Alkaloid or derivatives - Piperidine - Oxane - Tetrahydrofuran - Secondary alcohol - Hemiaminal - Azacycle - Oxacycle - Organoheterocyclic compound - Secondary amine - Polyol - Acetal - Secondary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Amine - Primary alcohol - Aliphatic heteropolycyclic compound
• Beschreibung: 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: 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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K562 (73714 Activities)

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MCF7 (126967 Activities)

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A549 (127892 Activities)

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HCT-116 (91556 Activities)

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HepG2 (196354 Activities)

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HeLa (62764 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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H9c2 (3506 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 100 mg/mL (115.19 mM)
• Empfindlichkeit: heat sensitive,light sensitive
• Schmelzpunkt (°C): 200-203°C
• Molekulargewicht: 868.100 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 7
• Exact Mass: 867.498 Da
• Monoisotopic Mass: 867.498 Da
• Topological Polar Surface Area: 238.000 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 1610.000
• 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