Forsythoside A - analytical standard, ≥98% , CAS No.79916-77-1

CAS: 79916-77-1 Cat. No.: P102701 Formule: C₂₉H₃₆O₁₅ Poids moléculaire: 624.59

GRADE & PURITY Analytical standard, ≥98%

Synonyms

MFCD08460220 | A854587 | Q27106670 | CCG-270267 | SureCN3318896 | .BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 4-(3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE), (E)- | AKOS015897128 | ACon1_001402 | DTXSID8013172

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonymes

MFCD08460220 | A854587 | Q27106670 | CCG-270267 | SureCN3318896 | .BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 4-(3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE), (E)- | AKOS015897128 | ACon1_001402 | DTXSID8013172

Spécifications et pureté

analytical standard, ≥98%

Conditions de stockage de stockage

Store at 2-8°C,Protected from light,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Étalon d'analyse

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508816645

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508816645

Sourires canoniques

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O

IUPAC Name

[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

InChIKey

DTOUWTJYUCZJQD-UJERWXFOSA-N

INCHI

1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1

Isomères SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O

Poids moléculaire

624.59

Reaxy-Rn

36743919

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36743919&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 O-glycosyl compounds Disaccharides Tyrosols and derivatives Styrenes Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Oxanes Enoate esters Secondary alcohols Polyols Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - Disaccharide - Glycosyl compound - O-glycosyl compound - Tyrosol derivative - Catechol - Styrene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Phenol - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Oxane - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Secondary alcohol - Carboxylic acid ester - Oxacycle - Polyol - Organoheterocyclic compound - Carboxylic acid derivative - Acetal - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: 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: hydroxycinnamic acid

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

Cibles associées (humaines)

PRKCA Tchem Protein kinase C alpha (5923 Activities)

Discover Target: PRKCA

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

Cibles associées (non humaines)

Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Candida parapsilosis (8521 Activities)

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PC-12 (7051 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: heat sensitive；Moisture sensitive；light sensitive
• Poids moléculaire: 624.600 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 11
• Exact Mass: 624.205 Da
• Monoisotopic Mass: 624.205 Da
• Topological Polar Surface Area: 245.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 936.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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