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

CAS: 34539-65-6 Cat. No.: D412896 Formula: C₂₁H₂₂O₆ Peso molecolare: 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

Panoramica

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

Sinonimi

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

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

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.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%

Proprietà del prodotto

ALogP

4.37

hba_count

4

Conteggio HBD

2

Legame rotabile

6

Nomi e identificatori

Pubchem Sid

504758788

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

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

Peso molecolare

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
    • Classe Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

DU-145 (51482 Activities)

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HT-29 (80576 Activities)

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MCF7 (126967 Activities)

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OVCAR-3 (48710 Activities)

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PC-3 (62116 Activities)

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SAOS-2 (672 Activities)

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SK-BR-3 (5175 Activities)

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HepG2 (196354 Activities)

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LNCaP (8286 Activities)

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HeLa (62764 Activities)

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MDA-MB-231 (73002 Activities)

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Obiettivi associati (non umani)

Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Enterococcus faecium (13803 Activities)

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Enterococcus faecalis (29875 Activities)

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Vero (26788 Activities)

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NIH3T3 (5395 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 8 mg/mL (21.59 mM)
• Sensibilità: light sensitive
• DMSO (mg/mL) Solubilità massima: 8
• DMSO (mM) Solubilità massima: 21.5982721382289
• Acqua (mg/mL) Solubilità massima: -1
• Peso molecolare: 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