Cleistanthin B - ≥99% , CAS No.30021-77-3

CAS: 30021-77-3 Cat. No.: C647578 分子式: C₂₇H₂₆O₁₂ 分子量: 542.49 PubChem CID: 119458

GRADE & PURITY ≥99%

Synonyms

Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxy- | 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one | 9-(1,3-benzod

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Cleistanthin B (Diphyllin O-glucoside) is an orally active arylnaphthalene lignan lactone glycoside. Cleistanthin B exhibits anti-SARS-CoV-2 effects in Vero cells, with EC 50 of 6.51 µM. Cleistanthin B also exhibits antitumor, diuretic and antihypertensive effects in vivo

In Vitro

Cleistanthin B exhibits anti-SARS-CoV-2 effects in Vero cells, with EC 50 of 6.51 µM. Cleistanthin B shows no cytotoxic to Vero cells in concentrations up to 100 µM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Cleistanthin B (25-100 mg/kg; p.o. for 10 dys) has antitumor activity against EAC and DAL tumor mice but it is not effective against solid tumor. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 6.51 µM (SARS-CoV-2)

Specifications

同義語

Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxy- | 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one | 9-(1,3-benzod

仕様と純度

≥99%

生化学的・生理学的メカニズム

Cleistanthin B (Diphyllin O-glucoside) is an orally active arylnaphthalene lignan lactone glycoside. Cleistanthin B exhibits anti-SARS-CoV-2 effects in Vero cells, with EC 50 of 6.51 µM. Cleistanthin B also exhibits antitumor, diuretic and antihypertensiv

保管条件

Protected from light,Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥99%

名前と識別子

• カノニカル・スマイル: COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(C(C(O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
• InChIKey: BJGIWVGXMRUMNA-WBYCZGBQSA-N
• INCHI: 1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1
• 異性体SMILES: COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC
• 代替CAS番号: 30021-77-3
• PubChem CID: 119458
• MeSH用語: 9-(1,3-benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one;clei B;cleistanthin B
• 分子量: 542.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • 分類 Lignan glycosides

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• 分類: Lignan glycosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignan glycosides
• Alternative Parents: Arylnaphthalene lignans Lignan lactones Phenolic glycosides Naphthofurans Hexoses O-glycosyl compounds Phthalides Naphthalenes Benzodioxoles Anisoles Alkyl aryl ethers Oxanes Lactones Carboxylic acid esters Secondary alcohols Oxacyclic compounds Acetals Polyols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Lignan glycoside - Arylnaphthalene lignan skeleton - Lignan lactone - Phenolic glycoside - Naphthofuran - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Isobenzofuranone - Naphthalene - Phthalide - Isocoumaran - Benzodioxole - Anisole - Alkyl aryl ether - Monosaccharide - Oxane - Benzenoid - Carboxylic acid ester - Secondary alcohol - Lactone - Organoheterocyclic compound - Ether - Acetal - Carboxylic acid derivative - Oxacycle - Polyol - Monocarboxylic acid or derivatives - Primary alcohol - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
• External Descriptors: beta-D-glucoside - monosaccharide derivative - cleistanthins

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

関連ターゲット（人間）

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

Discover Target: TOP2A

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

HT-29 (80576 Activities)

Explore this target

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

Huh-7 (12904 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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

HCT-116 (91556 Activities)

Explore this target

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

関連ターゲット（非人間）

Plasmodium falciparum (966862 Activities)

Explore this target

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

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 542.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 542.142 Da
• Monoisotopic Mass: 542.142 Da
• Topological Polar Surface Area: 163.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 874.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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