Neoandrographolide - ≥98%(HPLC) , CAS No.27215-14-1

CAS: 27215-14-1 Cat. No.: N138591 Formule: C₂₆H₄₀O₈ Poids moléculaire: 480.59

GRADE & PURITY ≥98%(HPLC)

Synonyms

EINECS 271-654-4 | HY-N0721 | W-202147 | ACon1_000667 | AKOS030526126 | 2(5H)-FURANONE, 3-(2-(5-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)DECAHYDRO-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYL)-, (1R-(1.ALPHA.,4A.BETA.,5.ALPHA.,8A.ALPHA.))- | CHEBI:71940 | ME

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonymes

EINECS 271-654-4 | HY-N0721 | W-202147 | ACon1_000667 | AKOS030526126 | 2(5H)-FURANONE, 3-(2-(5-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)DECAHYDRO-5,8A-DIMETHYL-2-METHYLENE-1-NAPHTHALENYL)ETHYL)-, (1R-(1.ALPHA.,4A.BETA.,5.ALPHA.,8A.ALPHA.))- | CHEBI:71940 | ME

Spécifications et pureté

≥98%(HPLC)

Conditions de stockage de stockage

Protected from light,Argon charged,Room temperature

Expédié en

Normal

Pureté

≥98%(HPLC)

Noms et identifiants

• Pubchem Sid: 504764969
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764969
• Sourires canoniques: CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O
• IUPAC Name: 4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
• InChIKey: YGCYRQKJYWQXHG-RDNQFMDVSA-N
• INCHI: 1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1
• Isomères SMILES: C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• Poids moléculaire: 480.59
• Reaxy-Rn: 54883025
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54883025&ln=

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: Diterpene glycosides
• Alternative Parents: Colensane and clerodane diterpenoids Diterpene lactones Hexoses O-glycosyl compounds Butenolides Oxanes Enoate esters Secondary alcohols Lactones Oxacyclic compounds Polyols Acetals Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Primary alcohols Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene glycoside - Diterpene lactone - Diterpenoid - Clerodane diterpenoid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - 2-furanone - Monosaccharide - Oxane - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Dihydrofuran - Secondary alcohol - Lactone - Carboxylic acid ester - Polyol - Acetal - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alcohol - Primary alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
• 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: moisture & air & light sensitive
• Poids moléculaire: 480.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 480.272 Da
• Monoisotopic Mass: 480.272 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 811.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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