Dehydrodiisoeugenol - ≥98% , CAS No.2680-81-1

CAS: 2680-81-1 Cat. No.: D414335 Fórmula: C₂₀H₂₂O₄ Peso molecular: 326.39 Número CE: 111-870-7

GRAU & PUREZA ≥98%

Synonyms

Dehydrodiisoeugenol | s9098 | DEHRODIISOEUGENOL | NSC 16743 | Q-100937 | 4-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]-2-methoxyphenol | Phenol, 4-(2,3-dihydro-7-methoxy-3-methyl-5-(1-propenyl)-2-benzofuranyl)-2-methoxy- | 2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Dehydrodiisoeugenol, a naturally occurring lignan from Aristolochia taliscana (Aristolochiaceae), acts as a potent anti-inflammatory agent and shows various pharmacological activities, including anti-lipid peroxidation, anti-bacteial function, and hepatic drug metabolism enzyme inhibition.

Especificações

Sinónimos

Dehydrodiisoeugenol | s9098 | DEHRODIISOEUGENOL | NSC 16743 | Q-100937 | 4-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]-2-methoxyphenol | Phenol, 4-(2,3-dihydro-7-methoxy-3-methyl-5-(1-propenyl)-2-benzofuranyl)-2-methoxy- | 2

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Dehydrodiisoeugenol, a naturally occurring lignan from Aristolochia taliscana (Aristolochiaceae), acts as a potent anti-inflammatory agent and shows various pharmacological activities, including anti-lipid peroxidation, anti-bacteial function, and hepatic

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

4.499

hba_count

3

Contagem HBD

1

Ligação rotativa

4

Nomes e identificadores

Pubchem Sid

504763803

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763803

Sorrisos canónicos

CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC

IUPAC Name

2-methoxy-4-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

InChIKey

ITDOFWOJEDZPCF-AATRIKPKSA-N

INCHI

1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+

SMILES isoméricas

C/C=C/C1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC

Peso molecular

326.39

Reaxy-Rn

302887

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=302887&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: Lignans, neolignans and related compounds Methoxyphenols Coumarans Benzofurans Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Neolignan skeleton - Methoxyphenol - Coumaran - Benzofuran - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• External Descriptors: benzofurans

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

Alvos associados (não humanos)

Schistosoma mansoni (6170 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 65 mg/mL (199.14 mM); Ethanol: 22 mg/mL (67.4 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 65
• DMSO (mM) Solubilidade máxima: 199.150528018518
• Peso molecular: 326.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 326.152 Da
• Monoisotopic Mass: 326.152 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 437.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1