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Bonducellpin D - ≥98.0%, high purity , CAS No.197781-85-4

    Grade & Purity:
  • ≥98%
In stock
Item Number
B647114
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Availability
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B647114-1mg
1mg
Available within 8-12 weeks(?)
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$450.90

Terpenoids Other Terpenoids

Basic Description

Specifications & Purity ≥98%
Biochemical and Physiological Mechanisms 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
Storage Temp Store at -20°C
Shipped In
Ice chest + Ice pads
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Product Description

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)

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Lipids and lipid-like molecules
Class 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
Description 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

Associated Targets(Human)

DU-145 (51482 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
K562 (73714 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HepG2 (196354 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

RAW264.7 (28094 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

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
INCHI 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
InChIKey WIKUZWCBCFNRHH-ZCQRYNMDSA-N
Smiles CC(=O)OC1C2C3C(CC4=C(C3C(=O)O2)C=CO4)C5(C1(C(CCC5O)(C)C)O)C
Isomeric 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
Molecular Weight 404.45

Certificates(CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 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

Solution Calculators

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