Cinnamtannin B-1 - ≥98% , CAS No.88082-60-4

CAS: 88082-60-4 Cat. No.: C329527 Molecular Weight: 864.76

GRADE & PURITY ≥98%

Synonyms

1-boc-1,2,3,6-tetrahydro-4-[(trifluoromethyl)-sulfonyloxy]pyridine | UFK | bis(3,4-dihydroxyphenyl)-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl][?]pentol | Cinnamtannin B1 | cinnamtannin B-1 | MS-31598 | HY-130237 | Cinnamtannin B1 (con

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Description

Cinnamtannin B-1 is an A-type proanthocyanidin contained in several plant species such as|Laurus nobilis L.|,|Vaccinium vitis-idaea|,|Parameria laevigata|,|Cinnamomum zeylanicum|and|Lindera umbellata|. Cinnamtannin B-1 is a potent antioxidant and protective agent against oxidative stress and apoptosis in human platelets. Cinnamtannin B-1 is a Cox-2 (cyclooxygenase-2) inhibitor.

Product Application
Cinnamtannin B-1 is a potent antioxidant and Cox-2 inhibitor

Specifications

Synonyms

1-boc-1, 2, 3, 6-tetrahydro-4-[(trifluoromethyl)-sulfonyloxy]pyridine | UFK | bis(3, 4-dihydroxyphenyl)-[(2R, 3R)-2-(3, 4-dihydroxyphenyl)-3, 5, 7-trihydroxy-chroman-8-yl][?]pentol | Cinnamtannin B1 | cinnamtannin B-1 | MS-31598 | HY-130237 | Cinnamtannin B1 (con

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%

Product Properties

• pKa: pKa: 8.75 (Predicted)

Names and Identifiers

• Pubchem Sid: 504758933
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758933
• Canonical Smiles: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
• IUPAC Name: (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
• InChIKey: BYSRPHRKESMCPO-LQNPQWRQSA-N
• INCHI: 1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1
• Isomeric SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
• Molecular Weight: 864.76
• Reaxy-Rn: 9687474
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9687474&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Biflavonoids and polyflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Biflavonoids and polyflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Biflavonoids and polyflavonoids
• Alternative Parents: B-type proanthocyanidins A-type proanthocyanidins Catechins Pyranoflavonoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids 5-hydroxyflavonoids Pyranochromenes Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Ketals Alkyl aryl ethers Benzene and substituted derivatives Secondary alcohols Oxacyclic compounds Polyols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: B-type proanthocyanidin - A-type proanthocyanidin - Bi- and polyflavonoid skeleton - Proanthocyanidin - Catechin - Pyranoflavonoid - 3'-hydroxyflavonoid - Flavan-3-ol - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Hydroxyflavonoid - Flavan - Pyranochromene - 1-benzopyran - Benzopyran - Chromane - Catechol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Ketal - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - Polyol - Acetal - Organoheterocyclic compound - Oxacycle - Ether - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
• External Descriptors: proanthocyanidin

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)

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

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HCT-8 (3484 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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BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)

Discover Target: BTK

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Associated Targets(non-human)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

Discover Target: pol

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Escherichia coli (133304 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in 100% ethanol, methanol, and a mixture of DMSO and water.
• Refractive Index: n20D1.84 (Predicted)
• Molecular Weight: 864.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 4
• Exact Mass: 864.19 Da
• Monoisotopic Mass: 864.19 Da
• Topological Polar Surface Area: 320.000 Ų
• Heavy Atom Count: 63
• Formal Charge: 0
• Complexity: 1610.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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