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

CAS: 27215-14-1 Cat. No.: N138591 Summenformel: C₂₆H₄₀O₈ Molekulargewicht: 480.59

QUALITÄT & REINHEIT ≥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

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

≥98%(HPLC)

Storage

Protected from light,Argon charged,Room temperature

Verschickt in

Normal

Reinheit

≥98%(HPLC)

Namen und Kennungen

Pubchem Sid

504764969

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764969

Kanonisches Lächeln

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

Isomere 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

Molekulargewicht

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
    • Klasse Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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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NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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HL-60 (67320 Activities)

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Micrococcus luteus (7463 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Aspergillus niger (16508 Activities)

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Bacillus subtilis (32866 Activities)

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Candida albicans (78123 Activities)

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Mus musculus (284745 Activities)

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PC-12 (7051 Activities)

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BV-2 (3710 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: moisture & air & light sensitive
• Molekulargewicht: 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