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

CAS: 511-89-7 Cat. No.: P463842 Molecular Weight: 470.42 PubChem CID: 72319

GRADE & PURITY ≥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

Overview

Description

Natural product derived from plant source.}

Specifications

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

Specifications & Purity

≥95%(LC/MS-ELSD)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%(LC/MS-ELSD)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: 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
• Molecular Weight: 470.42

Taxonomic Classification

Taxonomy Tree

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

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

Associated Targets(Human)

HT-1080 (3966 Activities)

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Associated Targets(non-human)

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

Discover Target: pol

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Rattus norvegicus (775804 Activities)

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P388 (20296 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 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