β,β-dimethyl-acryl-alkannin - ≥98% , CAS No.34539-65-6

CAS: 34539-65-6 Cat. No.: D412896 Summenformel: C₂₁H₂₂O₆ Molekulargewicht: 370.4

GRADE & PURITY ≥98%

Synonyms

b,b-Dimethylacrylalkannin | [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate | AKOS016844263 | Alkannin senecioate | beta,beta-dimethyl-acry-lalkannin | AC1L9DAH | s3302 | SureCN4284806 | Alkannin beta,beta-dimethyla

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

β,β-dimethyl-acryl-alkannin (AN-I, β,β-Dimethylacrylalkannin) is a napthoquinone isolated from roots ofArnebia nobilis Reichb.f.that has the potential to be used as an anti-aging ingredient.

Specifications

Synonyme

b,b-Dimethylacrylalkannin | [(1S)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 3-methylbut-2-enoate | AKOS016844263 | Alkannin senecioate | beta,beta-dimethyl-acry-lalkannin | AC1L9DAH | s3302 | SureCN4284806 | Alkannin beta,beta-dimethyla

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

β,β-dimethyl-acryl-alkannin (AN-I, β,β-Dimethylacrylalkannin) is a napthoquinone isolated from roots of Arnebia nobilis Reichb.f. that has the potential to be used as an anti-aging ingredient.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

4.37

hba_count

4

HBD-Zahl

2

Rotationsfähige Bindung

6

Namen und Kennungen

Pubchem Sid

504758788

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758788

Kanonisches Lächeln

CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C

IUPAC Name

[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate

InChIKey

BATBOVZTQBLKIL-KRWDZBQOSA-N

INCHI

1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1

Isomere SMILES

CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C

Molekulargewicht

370.4

Reaxy-Rn

2063087

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2063087&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Bicyclic monoterpenoids Aromatic monoterpenoids Quinones Aryl ketones Fatty acid esters 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - Aromatic monoterpenoid - Bicyclic monoterpenoid - Monoterpenoid - Aryl ketone - Quinone - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Fatty acyl - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• External Descriptors: naphthoquinone

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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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 8 mg/mL (21.59 mM)
• Empfindlichkeit: light sensitive
• DMSO (mg/ml) Maximale Löslichkeit: 8
• DMSO (mM) Maximale Löslichkeit: 21.5982721382289
• Wasser (mg/ml) Maximale Löslichkeit: -1
• Molekulargewicht: 370.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 370.142 Da
• Monoisotopic Mass: 370.142 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 706.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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