Caftaric Acid - 10mM in DMSO , CAS No.67879-58-7

CAS: 67879-58-7 Cat. No.: C425408 Fórmula: C₁₃H₁₂O₉ Peso molecular: 312.23 Número CE: 614-155-2

GRAU & PUREZA 10mM in DMSO

Synonyms

Butanedioic acid, 2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3-hydroxy-, (2R,3R)-|CAFTARIC ACID [USP-RS]|DROXICAM [MI]|CAFFEOYLTARTARICACID|(2R,3R)-2-(((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOYL)OXY)-3-HYDROXYSUCCINIC ACID|(2R,3R)-2-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-3-hydroxysuccinic acid|(2R,3R)-2-{[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid|(2R,3R)-2-(((E)-3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-3-hydroxysuccinic acid|Butanedioic acid, 2-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-3-hydroxy-, (R-(R*,R*-(E)))-|trans-caftaric acid|(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-butanedioic acid|BOC,TBU-BETA-ALA-OH|caftaric acid|2,7-difluorospiro[fluorene-9,5'-imidazolidine]-2',4'-dione|2-Caffeoyl-L-tartaric acid;2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-butanedioic acid|(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid|7-Isobutyl-1,3-dimethylxanthine|monocaffeoyltartaric acid|(2R,3R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificações

Sinónimos

Butanedioic acid, 2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3-hydroxy-, (2R,3R)- | CAFTARIC ACID [USP-RS] | DROXICAM [MI] | CAFFEOYLTARTARICACID | (2R,3R)-2-(((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOYL)OXY)-3-HYDROXYSUCCINIC ACID | (2R,3R)-2-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-3-hydroxysuccinic acid | (2R,3R)-2-{[3-(3,4 Show more

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Nomes e identificadores

Pubchem Sid

528770315

Sorrisos canónicos

C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O

IUPAC Name

(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid

InChIKey

SWGKAHCIOQPKFW-JTNORFRNSA-N

INCHI

1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1

SMILES isoméricas

C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O

Peso molecular

312.23

Reaxy-Rn

6611538

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6611538&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters Tricarboxylic acids and derivatives Styrenes Catechols Sugar acids and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Beta hydroxy acids and derivatives Monosaccharides Alpha hydroxy acids and derivatives Enoate esters Secondary alcohols Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Coumaric acid or derivatives - Tricarboxylic acid or derivatives - Styrene - Catechol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Sugar acid - Fatty acid ester - Phenol - Beta-hydroxy acid - Fatty acyl - Benzenoid - Hydroxy acid - Alpha-hydroxy acid - Monosaccharide - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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

Alvos associados (humanos)

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

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

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

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

STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)

Discover Target: STAT3

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MT2 (2907 Activities)

Explore this target

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

STAT5B Tchem Signal transducer and activator of transcription 5B (90 Activities)

Discover Target: STAT5B

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

Alvos associados (não humanos)

Human immunodeficiency virus (3636 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 312.230 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 312.048 Da
• Monoisotopic Mass: 312.048 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 458.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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