Cornin - 10mM in DMSO , CAS No.548-37-8

CAS: 548-37-8 Cat. No.: C424671 Formula: C₁₇H₂₄O₁₀ Peso molecolare: 388.37 Beilstein Registry Number: 57895 Numero EC: 805-342-1

GRADE & PURITY 10mM in DMSO

Synonyms

AC-34497 | Cornin (glycoside) | Verbenalin, European Pharmacopoeia (EP) Reference Standard | CCG-268497 | UNII-FZG87K1MQ6 | SMR001397179 | Glucopyranoside, verbenalol, beta-D- | HMS2198M18 | Verbenaloside | 2-chloro-1,3-dinitro-benzene | CHEBI:9954 | DTXS

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinonimi

AC-34497 | Cornin (glycoside) | Verbenalin, European Pharmacopoeia (EP) Reference Standard | CCG-268497 | UNII-FZG87K1MQ6 | SMR001397179 | Glucopyranoside, verbenalol, beta-D- | HMS2198M18 | Verbenaloside | 2-chloro-1,3-dinitro-benzene | CHEBI:9954 | DTXS

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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Tipo di azione

INHIBITOR

Nomi e identificatori

Pubchem Sid

528763939

Sorrisi canonici

[H][C@@]12[C@@H](C)CC(=O)[C@]1([H])C(=CO[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)OC

IUPAC Name

methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

InChIKey

HLXRWTJXGMHOFN-XJSNKYLASA-N

INCHI

1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

Isomeri SMILES

C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Peso molecolare

388.37

Beilstein

57895

Reaxy-Rn

57895

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57895&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoid O-glycosides
• Alternative Parents: Hexoses O-glycosyl compounds Bicyclic monoterpenoids Iridoids and derivatives Oxanes Vinylogous esters Enoate esters Methyl esters Secondary alcohols Ketones Acetals Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Iridoid o-glycoside - Hexose monosaccharide - Glycosyl compound - Iridoid-skeleton - O-glycosyl compound - Bicyclic monoterpenoid - Monoterpenoid - Monosaccharide - Oxane - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Secondary alcohol - Ketone - Carboxylic acid ester - Polyol - Carboxylic acid derivative - Acetal - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Carbonyl group - Organooxygen compound - Primary alcohol - Aliphatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.
• External Descriptors: Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids

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

Obiettivi associati (umani)

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

Obiettivi associati (non umani)

Hepatitis C virus (23859 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 388.400 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 388.137 Da
• Monoisotopic Mass: 388.137 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 619.000
• 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