Methyl asterrate - ≥95%(LC/MS-UV) , CAS No.59170-17-1

CAS: 59170-17-1 Cat. No.: M463958 Summenformel: C₁₈H₁₈O₈ Molekulargewicht: 362.33

GRADE & PURITY ≥95%(LC/MS-UV)

Synonyms

ACon1_000170 | AKOS040734686 | Methyl asterrate, >=95% (LC/MS-UV) | NCGC00180813-01 | methyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate | ACon0_000931 | CHEBI:181231 | Methyl Asterrate | BRD-K81747381-001-01-0 | L007435 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Description

Natural product derived from fungal source.

Specifications

Synonyme

ACon1_000170 | AKOS040734686 | Methyl asterrate, >=95% (LC/MS-UV) | NCGC00180813-01 | methyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate | ACon0_000931 | CHEBI:181231 | Methyl Asterrate | BRD-K81747381-001-01-0 | L007435 |

Spezifikationen & Reinheit

≥95%(LC/MS-UV)

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

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

Reinheit

≥95%(LC/MS-UV)

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)OC)O
• IUPAC Name: methyl 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
• InChIKey: KYDNOVLBVBYOSW-UHFFFAOYSA-N
• INCHI: 1S/C18H18O8/c1-9-5-12(20)15(18(22)25-4)13(6-9)26-16-11(17(21)24-3)7-10(19)8-14(16)23-2/h5-8,19-20H,1-4H3
• Isomere SMILES: CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)OC)O
• Molekulargewicht: 362.33
• Reaxy-Rn: 2710119
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2710119&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: o-Hydroxybenzoic acid esters m-Hydroxybenzoic acid esters Diarylethers M-methoxybenzoic acids and derivatives Salicylic acid and derivatives Methoxyphenols Anisoles Benzoyl derivatives Meta cresols Methoxybenzenes Phenoxy compounds Toluenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Methyl esters Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - M-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Diaryl ether - M-methoxybenzoic acid or derivatives - Benzoate ester - Methoxyphenol - Salicylic acid or derivatives - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - M-cresol - Phenol ether - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Vinylogous acid - Methyl ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

Zugehörige Ziele (nicht menschlich)

Streptococcus pneumoniae (31063 Activities)

Explore this target

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

Enterobacter cloacae (7976 Activities)

Explore this target

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

Micrococcus luteus (7463 Activities)

Explore this target

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

Staphylococcus aureus (210822 Activities)

Explore this target

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

Neisseria gonorrhoeae (1461 Activities)

Explore this target

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

Escherichia coli (133304 Activities)

Explore this target

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

Enterococcus faecalis (29875 Activities)

Explore this target

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

Pichia kudriavzevii (7448 Activities)

Explore this target

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

Cryptococcus neoformans (21258 Activities)

Explore this target

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

Candida albicans (78123 Activities)

Explore this target

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

Nakaseomyces glabratus (9108 Activities)

Explore this target

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

Caenorhabditis elegans (1055 Activities)

Explore this target

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

Stenotrophomonas maltophilia (1743 Activities)

Explore this target

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

P388 (20296 Activities)

Explore this target

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

Gaeumannomyces tritici (238 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO: 1mg/mL
• Flammpunkt (°F): Not applicable
• Flammpunkt (°C): Not applicable
• Molekulargewicht: 362.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 362.1 Da
• Monoisotopic Mass: 362.1 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 496.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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