Wilforgine - 10mM in DMSO , CAS No.37239-47-7

CAS: 37239-47-7 Cat. No.: W423674 Fórmula: C₄₁H₄₇NO₁₉ Peso molecular: 857.81

GRAU & PUREZA 10mM in DMSO

Synonyms

YI1TYV074E | Evonimine, 8-(acetyloxy)-O(sup 2)-deacetyl-8-deoxo-O(sup 2)-(3-furanylcarbonyl)-, (8-alpha)- | Wilforgine | DTXSID501019950 | [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethy

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

Wilforgine Wilforgine, one of the major bioactive sesquiterpene alkaloids in Tripterygium wilfordii Hook. F., induces microstructural and ultrastructural changes in the muscles of M. separata larvae, and the sites of action are proposed to be calcium receptors or channels in the muscular system.

Targets

calcium receptors or channels

Especificações

Sinónimos

YI1TYV074E | Evonimine, 8-(acetyloxy)-O(sup 2)-deacetyl-8-deoxo-O(sup 2)-(3-furanylcarbonyl)-, (8-alpha)- | Wilforgine | DTXSID501019950 | [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethy

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Wilforgine, one of the major bioactive sesquiterpene alkaloids in Tripterygium wilfordii Hook. F., induces microstructural and ultrastructural changes in the muscles of M. separata larvae, and the sites of action are proposed to be calcium receptors or ch

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Propriedades do produto

ALogP

0.609

hba_count

19

Ligação rotativa

14

Nomes e identificadores

Pubchem Sid

528768484

Sorrisos canónicos

CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

IUPAC Name

[(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate

InChIKey

QFIYSPKZWOALMZ-YHQLYFKISA-N

INCHI

1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19?,28-,29-,30+,31-,32+,33-,34+,38+,39?,40-,41+/m1/s1

SMILES isoméricas

CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H](C([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C

Peso molecular

857.81

Reaxy-Rn

8820973

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8820973&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Agarofurans Pyridinecarboxylic acids Furoic acid esters Furan-3-carboxylic acid esters Oxepanes Monosaccharides Tetrahydrofurans Tertiary alcohols Heteroaromatic compounds Carboxylic acid esters Cyclic alcohols and derivatives Lactones Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organonitrogen compounds Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Terpene lactone - Agarofuran - Sesquiterpenoid - Furoic acid ester - Pyridine carboxylic acid - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Oxepane - Pyridine - Monosaccharide - Cyclic alcohol - Furan - Heteroaromatic compound - Tetrahydrofuran - Tertiary alcohol - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxide - Alcohol - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
• External Descriptors: Not available

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

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 100
• DMSO (mM) Solubilidade máxima: 116.575931733134
• Água (mg/mL) Solubilidade máxima: -1
• Peso molecular: 857.800 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 14
• Exact Mass: 857.274 Da
• Monoisotopic Mass: 857.274 Da
• Topological Polar Surface Area: 266.000 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 1790.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1