Asarone - 10mM in DMSO , CAS No.2883-98-9

CAS: 2883-98-9 Cat. No.: A423012 분자식: C₁₂H₁₆O₃ 분자량: 208.25 Beilstein Registry Number: 1910606 EC 번호: 220-743-6

등급 & 순도 10mM in DMSO

Synonyms

2,5-Trimethoxy-1-propenylbenzene | MEGxp0_001333 | N10790 | Asaron | 1,2,4-Trimethoxy-5-[(1E)-1-propenyl]benzene | alpha -Asarone | ZE-Asarone | C17846 | (E)-1,2,4-TRIMETHOXY-5-(PROP-1-EN-1-YL)BENZENE | ??-Asarone | STL146379 | ASARONE [WHO-DD] | CHEBI:78

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

사양

동의어

2,5-Trimethoxy-1-propenylbenzene | MEGxp0_001333 | N10790 | Asaron | 1,2,4-Trimethoxy-5-[(1E)-1-propenyl]benzene | alpha -Asarone | ZE-Asarone | C17846 | (E)-1,2,4-TRIMETHOXY-5-(PROP-1-EN-1-YL)BENZENE | ??-Asarone | STL146379 | ASARONE [WHO-DD] | CHEBI:78

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

Pubchem Sid

528768806

정식 스마일

CC=CC1=CC(=C(C=C1OC)OC)OC

IUPAC Name

1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

InChIKey

RKFAZBXYICVSKP-AATRIKPKSA-N

INCHI

1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+

이성체 SMILES

C/C=C/C1=CC(=C(C=C1OC)OC)OC

WGK 독일

3

RTECS

DC2975000

분자량

208.25

Beilstein

1910606

Reaxy-Rn

2210026

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210026&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Styrene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• External Descriptors: asarone

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

관련 대상(인간)

HMGCR Tclin 3-hydroxy-3-methylglutaryl-coenzyme A reductase (1 Activities)

Discover Target: HMGCR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HMGCR Tclin HMG-CoA reductase (2475 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Homo sapiens (32628 Activities)

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관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Burkholderia cepacia (649 Activities)

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Enterobacter cloacae (7976 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Micrococcus luteus (7463 Activities)

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Staphylococcus aureus (210822 Activities)

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Staphylococcus epidermidis (22802 Activities)

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Escherichia coli (133304 Activities)

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Aspergillus flavus (8875 Activities)

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Aspergillus niger (16508 Activities)

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Bacillus subtilis (32866 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Cutibacterium acnes (887 Activities)

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Pichia kudriavzevii (7448 Activities)

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Candida albicans (78123 Activities)

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Candida parapsilosis (8521 Activities)

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Fusarium oxysporum (3998 Activities)

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Trichophyton rubrum (3646 Activities)

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Manduca sexta (30 Activities)

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Caenorhabditis elegans (1055 Activities)

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Aedes aegypti (630 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Heliothis virescens (272 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Aspergillus parasiticus (296 Activities)

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Bursaphelenchus xylophilus (372 Activities)

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Helicoverpa zea (137 Activities)

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Malassezia furfur (70 Activities)

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Panagrellus redivivus (38 Activities)

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HMGCR 3-hydroxy-3-methylglutaryl-coenzyme A reductase (17 Activities)

Discover Target: HMGCR

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Aspergillus sydowii (55 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 끓는점(°C): 296°C
• 녹는점(°C): 57-61°C
• 분자량: 208.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 208.11 Da
• Monoisotopic Mass: 208.11 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 203.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1