Bonducellpin D - ≥98% , CAS No.197781-85-4

CAS: 197781-85-4 Cat. No.: B647114 분자식: C₂₂H₂₈O₇ 분자량: 404.45 PubChem CID: 10835061

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Bonducellpin D is a furanoditerpenoid lactone isolated from Caesalpinia minax . Bonducellpin D exhibits broad-spectrum inhibition potential against SARS-CoV M pro and MERS-CoV M pro , with an K i of 467.11 and 284.86 nM, respectively. Bonducellpin D also exhibits moderate anti-cancer activity in vitro

Form:Solid

IC50& Target:Ki: 467.11 nM (SARS-CoV Mpro), 284.86 nM (MERS-CoV Mpro)

Specifications

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Bonducellpin D is a furanoditerpenoid lactone isolated from Caesalpinia minax . Bonducellpin D exhibits broad-spectrum inhibition potential against SARS-CoV M pro and MERS-CoV M pro , with an K i of 467.11 and 284.86 nM, respectively. Bonducellpin D also

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CC(=O)OC1C2C3C(CC4=C(C3C(=O)O2)C=CO4)C5(C1(C(CCC5O)(C)C)O)C
• IUPAC Name: [(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate
• InChIKey: WIKUZWCBCFNRHH-ZCQRYNMDSA-N
• INCHI: 1S/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3/t12-,14-,15+,16+,17+,18-,21-,22+/m0/s1
• 이성체 SMILES: CC(=O)O[C@H]1[C@H]2[C@@H]3[C@H](CC4=C([C@H]3C(=O)O2)C=CO4)[C@@]5([C@@]1(C(CC[C@@H]5O)(C)C)O)C
• PubChem CID: 10835061
• 분자량: 404.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Terpene lactones
        • Level5 Sesquiterpene lactones
          • Level6 Eudesmanolides, secoeudesmanolides, and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Sesquiterpene lactones
• Direct Parent: Eudesmanolides, secoeudesmanolides, and derivatives
• Alternative Parents: Sesquiterpenoids Naphthofurans Benzofurans Dicarboxylic acids and derivatives Gamma butyrolactones Tetrahydrofurans Tertiary alcohols Furans Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Oxacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Eudesmanolide - Sesquiterpenoid - Naphthofuran - Benzofuran - Dicarboxylic acid or derivatives - Gamma butyrolactone - Cyclic alcohol - Furan - Heteroaromatic compound - Tertiary alcohol - Tetrahydrofuran - Lactone - Carboxylic acid ester - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.
• External Descriptors: Not available

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

관련 대상(인간)

DU-145 (51482 Activities)

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K562 (73714 Activities)

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HepG2 (196354 Activities)

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

관련 대상(비인간)

RAW264.7 (28094 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 404.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 404.184 Da
• Monoisotopic Mass: 404.184 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 749.000
• 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

자주 묻는 질문

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 197781-85-4, the molecular formula is C22H28O7, and the molecular weight is 404.45 g/mol. InChIKey WIKUZWCBCFNRHH-ZCQRYNMDSA-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.