Isobavachin - 10mM in DMSO , CAS No.31524-62-6

CAS: 31524-62-6 Cat. No.: I423273 Molecular Weight: 324.37

GRADE & PURITY 10mM in DMSO

Synonyms

(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one | AKOS040757105 | CHEBI:186172 | CCG-267745 | 7-Hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one | HY-N0762 | Isobavachin | HMS3886L2

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Isobavachin can facilitate mouse ES cells differentiating into neuronal cells.

Specifications

Synonyms

(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2, 3-dihydrochromen-4-one | AKOS040757105 | CHEBI:186172 | CCG-267745 | 7-Hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2, 3-dihydro-4H-1-benzopyran-4-one | HY-N0762 | Isobavachin | HMS3886L2

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Product Properties

• ALogP: 4.472
• hba_count: 2
• HBD Count: 2
• Rotatable Bond: 3

Names and Identifiers

• Canonical Smiles: CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)C
• IUPAC Name: (2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• InChIKey: KYFBXCHUXFKMGQ-IBGZPJMESA-N
• INCHI: 1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
• Isomeric SMILES: CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C
• Molecular Weight: 324.37
• Reaxy-Rn: 1294519
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1294519&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavans
        • Level5 8-prenylated flavans
          • Level6 8-prenylated flavanones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: 8-prenylated flavans
• Direct Parent: 8-prenylated flavanones
• Alternative Parents: Flavanones 7-hydroxyflavonoids 4'-hydroxyflavonoids Chromones Aryl alkyl ketones Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-prenylated flavanone - 4'-hydroxyflavonoid - 7-hydroxyflavonoid - Flavanone - Hydroxyflavonoid - Chromone - Chromane - Benzopyran - 1-benzopyran - Aryl alkyl ketone - Aryl ketone - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ketone - Organoheterocyclic compound - Ether - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.
• 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

Associated Targets(Human)

Raji (5516 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

• DMSO(mg / mL) Max Solubility: 65
• DMSO(mM) Max Solubility: 200.388198183311
• Molecular Weight: 324.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 324.136 Da
• Monoisotopic Mass: 324.136 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 474.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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