Geraniin - ≥98% , CAS No.60976-49-0

CAS: 60976-49-0 Cat. No.: G414392 Formula: C₄₁H₂₈O₂₇ Molecular Weight: 952.64

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Geraniin is a TNF-α releasing inhibitor with numerous activities including anticancer, anti-inflammatory, and anti-hyperglycemic activities, with an IC50 of 43 μM.

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Pubchem Sid

504762278

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762278

Canonical Smiles

C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

IUPAC Name

[(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate

InChIKey

JQQBXPCJFAKSPG-SVYIMCMUSA-N

INCHI

1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1

Isomeric SMILES

C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

Molecular Weight

952.64

Reaxy-Rn

25327743

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25327743&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Tannins
      • Subclass Hydrolyzable tannins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Tannins
• Subclass: Hydrolyzable tannins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrolyzable tannins
• Alternative Parents: Pentacarboxylic acids and derivatives Macrolides and analogues Galloyl esters p-Hydroxybenzoic acid alkyl esters m-Hydroxybenzoic acid esters 1-benzopyrans Pyrogallols and derivatives Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Cyclohexenones Oxanes Monosaccharides Enoate esters Lactones Hemiacetals Carbonyl hydrates Polyols Acetals Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydrolyzable tannin - Pentacarboxylic acid or derivatives - Macrolide - Galloyl ester - Gallic acid or derivatives - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Benzopyran - 1-benzopyran - Chromane - Benzoate ester - Benzoic acid or derivatives - Pyrogallol derivative - Benzenetriol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Cyclohexenone - Benzenoid - Monocyclic benzene moiety - Monosaccharide - Oxane - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Ketone - Hemiacetal - Lactone - Carboxylic acid ester - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Carbonyl hydrate - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
• External Descriptors: Ellagitannins

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

Associated Targets(Human)

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

Discover Target: ACE

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APP Tclin Amyloid-beta A4 protein (8510 Activities)

Discover Target: APP

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HCT-8 (3484 Activities)

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RD (1212 Activities)

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TE-671 (161 Activities)

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A549 (127892 Activities)

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KB (17409 Activities)

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Associated Targets(non-human)

ERG1 Squalene monooxygenase (20 Activities)

Discover Target: ERG1

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Hepatitis C virus (23859 Activities)

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Enterovirus A71 (1246 Activities)

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dengue virus type 2 (2400 Activities)

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Plasma (328 Activities)

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Bone (344 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (104.97 mM)
• Sensitivity: light & Moisture sensitive
• Molecular Weight: 952.600 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 27
• Rotatable Bond Count: 3
• Exact Mass: 952.082 Da
• Monoisotopic Mass: 952.082 Da
• Topological Polar Surface Area: 450.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 2080.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 60976-49-0, the molecular formula is C41H28O27, and the molecular weight is 952.64 g/mol. InChIKey JQQBXPCJFAKSPG-SVYIMCMUSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.