Soy isoflavone - BioReagent, ≥40%, mixture , CAS No.574-12-9

CAS: 574-12-9 Cat. No.: S694405 Molecular Weight: 222.24 EC Number: 611-522-9 PubChem CID: 72304

GRADE & PURITY BioReagent, ≥40%, mixture

Synonyms

Isoflavone | 3-phenyl-4H-chromen-4-one | 3-Phenylchromone | 3-phenyl-4H-1-benzopyran-4-one | OVO2KUW8H8 | NSC-135405 | NSC135405 | NSC 135405 | DTXSID90205986 | 3-Phenyl-4H-chromen-4-one | 3-Phenylchromone

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Isoflavone | 3-phenyl-4H-chromen-4-one | 3-Phenylchromone | 3-phenyl-4H-1-benzopyran-4-one | OVO2KUW8H8 | NSC-135405 | NSC135405 | NSC 135405 | DTXSID90205986 | 3-Phenyl-4H-chromen-4-one | 3-Phenylchromone

Specifications & Purity

BioReagent, ≥40%, mixture

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

BioReagent

Purity

≥40%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O
• IUPAC Name: 3-phenylchromen-4-one
• InChIKey: GOMNOOKGLZYEJT-UHFFFAOYSA-N
• INCHI: 1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H
• Isomeric SMILES: C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O
• Alternate CAS: 574-12-9
• PubChem CID: 72304
• NSC Number: 135405
• MeSH Entry Terms: 3 Benzylchroman 4 One;3 Benzylchroman 4 Ones;3 Benzylidene 4 Chromanone;3 Benzylidene 4 Chromanones;3-Benzylchroman-4-One;3-Benzylchroman-4-Ones;3-Benzylidene-4-Chromanone;3-Benzylidene-4-Chromanones;Derivative, Isoflavone;Derivatives, Isoflavone;Homoisof
• Molecular Weight: 222.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Chromones Pyranones and derivatives Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Chromone - Benzopyran - 1-benzopyran - Pyranone - Benzenoid - Monocyclic benzene moiety - Pyran - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• External Descriptors: a small molecule

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)

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

Discover Target: CYP19A1

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MCF7 (126967 Activities)

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A549 (127892 Activities)

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KB (17409 Activities)

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MDA-MB-231 (73002 Activities)

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Associated Targets(non-human)

Mycobacterium tuberculosis (203094 Activities)

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Rattus norvegicus (775804 Activities)

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L1210 (27553 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 222.240 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 222.068 Da
• Monoisotopic Mass: 222.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 326.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

References

1. Zhao Zhiqi, Deng Yixuan, Li Li, Zhu Liying, Wang Xin, Sun Haibiao, Li Xiaoqiong, Han Xiaoqiang, Li Jinjun.  (2025)  Enhancing Akkermansia growth via phytohormones: a strategy to modulate the gut-bone axis in postmenopausal osteoporosis therapy.  Journal of Translational Medicine,  23  (1): (1-19).  [PMID:40205438] [10.1186/s12967-025-06426-1]

2. Haolin Zhang, Jingjing Zhang, Hui Cao, Petra Högger, Randolph Arroo, Mohamed A. Farag, Avi Shpigelman, Jianbo Xiao, Chunlin Li.  (2025)  Amination of Flavonoids Possessing a Pyrogallol Group in Cell Culture Medium at 37°C.  Food Frontiers,  6  (2): (1058-1078).  [PMID:] [10.1002/fft2.70002]