Candidone - ≥95%(LC/MS-ELSD) , CAS No.77727-18-5

CAS: 77727-18-5 Cat. No.: C463882 분자식: C₂₂H₂₄O₄ 분자량: 352.42 EC 번호: 804-743-9

GRADE & PURITY ≥95%(LC/MS-ELSD)

Synonyms

candidone | DTXSID40998932 | AKOS040734364 | CHEBI:187753 | 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dimethoxy-8-(3-methyl-2-butenyl)-2-phenyl-, (2S)- | (2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one | Candidone, >=95% (LC/MS-EL

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Description

Natural product derived from plant source.}

Specifications

동의어

candidone | DTXSID40998932 | AKOS040734364 | CHEBI:187753 | 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dimethoxy-8-(3-methyl-2-butenyl)-2-phenyl-, (2S)- | (2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one | Candidone, >=95% (LC/MS-EL

사양 및 순도

≥95%(LC/MS-ELSD)

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥95%(LC/MS-ELSD)

이름과 식별자

• 정식 스마일: CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)CC(O2)C3=CC=CC=C3)C
• IUPAC Name: (2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
• InChIKey: JYESOAFLKFHYHP-SFHVURJKSA-N
• INCHI: 1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3/t18-/m0/s1
• 이성체 SMILES: CC(=CCC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)C
• UN 번호: 3077
• 분자량: 352.42
• Reaxy-Rn: 4545355
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4545355&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Flavonoids
• Subclass: Flavans
• Intermediate Tree Nodes: 8-prenylated flavans
• Direct Parent: 8-prenylated flavanones
• Alternative Parents: 7-O-methylated flavonoids 5-O-methylated flavonoids Flavanones Chromones Aryl alkyl ketones Anisoles Alkyl aryl ethers Benzene and substituted derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-prenylated flavanone - 5-methoxyflavonoid-skeleton - 7-methoxyflavonoid-skeleton - Flavanone - Chromone - Chromane - Benzopyran - 1-benzopyran - Anisole - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ketone - Organoheterocyclic compound - Oxacycle - Ether - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: 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

관련 대상(비인간)

Cryz Quinone oxidoreductase (288 Activities)

Discover Target: Cryz

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

작용 메커니즘

화학 및 물리적 특성

• 발화점(°F): Not applicable
• 발화점(°C): Not applicable
• 분자량: 352.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 352.167 Da
• Monoisotopic Mass: 352.167 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 504.000
• 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