Plumieride - ≥95%(LC/MS-ELSD) , CAS No.511-89-7

CAS: 511-89-7 Cat. No.: P463842 Fórmula: C₂₁H₂₆O₁₂ Peso molecular: 470.42 PubChem CID: 72319

GRAU & PUREZA ≥95%(LC/MS-ELSD)

Synonyms

BDBM50480285 | SureCN419720 | Plumieride | C09797 | (1S,2R,4AS,7AS)-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-4A,7A-DIHYDRO-4-((1S)-1-HYDROXYETHYL)-5-OXOSPIRO(CYCLOPENTA(C)PYRAN-7(1H),2(5H)-FURAN)-4-CARBOXYLIC ACID METHYL ESTER | Q27108027 | Spiro(cyclopenta(c)pyran

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Description

Natural product derived from plant source.}

Especificações

Sinónimos

BDBM50480285 | SureCN419720 | Plumieride | C09797 | (1S,2R,4AS,7AS)-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-4A,7A-DIHYDRO-4-((1S)-1-HYDROXYETHYL)-5-OXOSPIRO(CYCLOPENTA(C)PYRAN-7(1H),2(5H)-FURAN)-4-CARBOXYLIC ACID METHYL ESTER | Q27108027 | Spiro(cyclopenta(c)pyran

Especificações e pureza

≥95%(LC/MS-ELSD)

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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

Pureza

≥95%(LC/MS-ELSD)

Nomes e identificadores

Sorrisos canónicos

CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O

IUPAC Name

methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

InChIKey

AOPMSFXOYJXDNJ-IRFSQMTFSA-N

INCHI

1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1

SMILES isoméricas

C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O

PubChem CID

72319

Peso molecular

470.42

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoid O-glycosides
• Alternative Parents: Terpene lactones Hexoses O-glycosyl compounds Bicyclic monoterpenoids Iridoids and derivatives Butenolides Dicarboxylic acids and derivatives Oxanes Vinylogous esters Enoate esters Methyl esters Lactones Secondary alcohols Oxacyclic compounds Polyols Acetals Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Iridoid o-glycoside - Terpene lactone - Hexose monosaccharide - Glycosyl compound - Iridoid-skeleton - O-glycosyl compound - Bicyclic monoterpenoid - Monoterpenoid - 2-furanone - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Enoate ester - Methyl ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Dihydrofuran - Secondary alcohol - Lactone - Carboxylic acid ester - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Carboxylic acid derivative - Primary alcohol - Alcohol - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.
• External Descriptors: Iridoids

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

Alvos associados (humanos)

HT-1080 (3966 Activities)

Explore this target

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

Alvos associados (não humanos)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

Discover Target: pol

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

Rattus norvegicus (775804 Activities)

Explore this target

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

P388 (20296 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de inflamação (°F): Not applicable
• Ponto de inflamação (°C): Not applicable
• Peso molecular: 470.400 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 470.142 Da
• Monoisotopic Mass: 470.142 Da
• Topological Polar Surface Area: 181.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 896.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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