Episilvestrol - ≥98% , CAS No.697235-39-5

CAS: 697235-39-5 Cat. No.: E126128 Formule: C₃₄H₃₈O₁₃ Poids moléculaire: 654.66

QUALITÉ & PURETÉ ≥98%

Synonyms

DTXSID80466766 | CHEBI:66485 | Episilvestrol | epi-silvestrol | EX-A4881 | MS-30981 | HY-15359 | methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

DTXSID80466766 | CHEBI:66485 | Episilvestrol | epi-silvestrol | EX-A4881 | MS-30981 | HY-15359 | methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Episilvestrol is a potential anticancer rocaglate derivatives from Aglaia silvestris.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

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

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Sourires canoniques

COC1C(OC(CO1)C(CO)O)OC2=CC3=C(C(=C2)OC)C4(C(C(C(C4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O

IUPAC Name

methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate

InChIKey

GVKXFVCXBFGBCD-JRPGFILLSA-N

INCHI

1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31+,32+,33-,34-/m0/s1

Isomères SMILES

CO[C@H]1[C@@H](O[C@H](CO1)[C@H](CO)O)OC2=CC3=C(C(=C2)OC)[C@@]4([C@@H]([C@@H]([C@H]([C@@]4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O

Poids moléculaire

654.66

Reaxy-Rn

39176407

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=39176407&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzofurans
      • Subclass Flavaglines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzofurans
• Subclass: Flavaglines
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavaglines
• Alternative Parents: Stilbenes Coumarans Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Beta hydroxy acids and derivatives 1,4-dioxanes Methyl esters Tertiary alcohols Cyclic alcohols and derivatives Secondary alcohols Monocarboxylic acids and derivatives Acetals Oxacyclic compounds Primary alcohols Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavagline skeleton - Stilbene - Coumaran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Beta-hydroxy acid - Para-dioxane - Monocyclic benzene moiety - Benzenoid - Hydroxy acid - Methyl ester - Cyclic alcohol - Tertiary alcohol - Secondary alcohol - Carboxylic acid ester - Ether - Acetal - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Alcohol - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton.
• External Descriptors: organic heterotricyclic compound - ether - methyl ester - dioxanes

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)

HT-29 (80576 Activities)

Explore this target

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

EIF4A1 Tchem Eukaryotic initiation factor 4A-I (286 Activities)

Discover Target: EIF4A1

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO
• Poids moléculaire: 654.700 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 11
• Exact Mass: 654.231 Da
• Monoisotopic Mass: 654.231 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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