Kadsurenone - ≥99% , CAS No.95851-37-9

CAS: 95851-37-9 Cat. No.: K646352 Molecular Weight: 356.41 PubChem CID: 122159

GRADE & PURITY ≥99%

Synonyms

Kadsurenone, (+)- | (2S,3R,3aS)-2-(3,4-Dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-(2-propen-1-yl)-6(2H)-benzofuranone | (2S,3R,3aS)-5-allyl-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-2,3-dihydrobenzofuran-6-one | Kadsurenone A | BDBM50001747 | Q

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

In Vivo

Kadsurenone (i.v.; 20 and 30 mg/kg) undergoes hepatobiliary excretion but might not be regulated by P-glycoprotein (P-gp) transported system . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Sprague-Dawley rats Dosage: 0 and 30 mg/kg Administration: IV Result: Could go through hepatobiliary excretion.

Form:Solid

Specifications

Synonyms

Kadsurenone, (+)- | (2S, 3R, 3aS)-2-(3, 4-Dimethoxyphenyl)-3, 3a-dihydro-3a-methoxy-3-methyl-5-(2-propen-1-yl)-6(2H)-benzofuranone | (2S, 3R, 3aS)-5-allyl-2-(3, 4-dimethoxyphenyl)-3a-methoxy-3-methyl-2, 3-dihydrobenzofuran-6-one | Kadsurenone A | BDBM50001747 | Q

Specifications & Purity

≥99%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC(=C(C=C3)OC)OC
• IUPAC Name: (2S,3R,3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
• InChIKey: VDYACOATPFOZIO-UBWHGVKJSA-N
• INCHI: 1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21+/m1/s1
• Isomeric SMILES: C[C@@H]1[C@H](OC2=CC(=O)C(=C[C@]12OC)CC=C)C3=CC(=C(C=C3)OC)OC
• PubChem CID: 122159
• Molecular Weight: 356.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: Dimethoxybenzenes Benzofurans Phenoxy compounds Anisoles Alkyl aryl ethers Vinylogous esters Tetrahydrofurans Cyclic ketones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Dimethoxybenzene - O-dimethoxybenzene - Benzofuran - Methoxybenzene - Anisole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Vinylogous ester - Tetrahydrofuran - Ketone - Cyclic ketone - Oxacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• External Descriptors: Neolignans

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)

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

PTAFR Tchem Platelet activating factor receptor (2575 Activities)

Discover Target: PTAFR

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

Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 356.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 356.162 Da
• Monoisotopic Mass: 356.162 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 622.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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