Bavachin - Moligand™,≥98% , CAS No.19879-32-4

CAS: 19879-32-4 Cat. No.: C898525 분자식: C₂₀H₂₀O₄ 분자량: 324.37 EC 번호: 683-181-4

등급 & 순도 Moligand™, ≥98%

Synonyms

Bavachin|4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, (2S)- | s5469|(S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Bavachin, a flavonoid first isolated from seeds of P. corylifolia, acts as a phytoestrogen that activates the estrogen receptors ERα and ERβ with EC50s of 320 and 680 nM, respectively.

사양

동의어

Bavachin | 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, (2S)- | s5469 | (S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one

사양 및 순도

Moligand™,≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

이름과 식별자

Pubchem Sid

528775655

정식 스마일

CC(=CCC1=CC2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)C

IUPAC Name

(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

InChIKey

OAUREGNZECGNQS-IBGZPJMESA-N

INCHI

1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1

이성체 SMILES

CC(=CCC1=CC2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C

분자량

324.37

Reaxy-Rn

1327426

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1327426&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Flavonoids
      • Subclass Flavans
        • Level5 6-prenylated flavans
          • Level6 6-prenylated flavanones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: 6-prenylated flavans
• Direct Parent: 6-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: 6-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
• 설명: This compound belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-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

화학 및 물리적 특성

• 분자량: 222.240 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 222.068 Da
• Monoisotopic Mass: 222.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 299.000
• 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