Solasonine - ≥98% , CAS No.19121-58-5

CAS: 19121-58-5 Cat. No.: S418570 분자식: C₄₅H₇₃NO₁₆ 분자량: 884.06 EC 번호: 242-826-6 PubChem CID: 119247

등급 & 순도 ≥98%

Synonyms

CCG-270555 | AKOS030528257 | .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-YL O-6- DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1-2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1-3))- | alpha-Solasonine | DTXSID801028790 | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

개요

Solasonine, a natural glycoalkaloid compound, has anti-inflammation and anti-tumor properties.

사양

동의어

CCG-270555 | AKOS030528257 | .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-YL O-6- DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1-2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1-3))- | alpha-Solasonine | DTXSID801028790 | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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순수함

≥98%

제품 특성

ALogP

0.015

HBD 수

10

회전 가능한 결합

8

이름과 식별자

Pubchem Sid

508814615

정식 스마일

CC1CCC2(C(C3C(O2)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)NC1

IUPAC Name

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(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-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

QCTMYNGDIBTNSK-XEAAVONHSA-N

INCHI

1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/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-/m1/s1

이성체 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)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)NC1

PubChem CID

119247

분자량

884.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

관련 대상(비인간)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 감도: Light sensitive
• DMSO(mg/mL) 최대 용해도: 100
• DMSO(mM) 최대 용해도: 113.114494491324
• 분자량: 884.100 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 8
• Exact Mass: 883.493 Da
• Monoisotopic Mass: 883.493 Da
• Topological Polar Surface Area: 259.000 Ų
• Heavy Atom Count: 62
• Formal Charge: 0
• Complexity: 1630.000
• 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