Pogostone - 10mM in DMSO , CAS No.23800-56-8

CAS: 23800-56-8 Cat. No.: P422792 분자식: C₁₂H₁₆O₄ 분자량: 224.25 PubChem CID: 54695756

등급 & 순도 10mM in DMSO

Synonyms

DTXSID001019967 | 2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)- | 4-HYDROXY-6-METHYL-3-(4-METHYLPENTANOYL)PYRAN-2-ONE | AKOS028108224 | AKOS026745813 | CCG-266750 | MS-23260 | UNII-QG8U8GA5EP | 4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2-pyr

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Information

Pogostone is one of the secondary metabolites from Pogostemon cablin (Blanco) Benth. (Lamiaceae), serving as the effective component of the antimicrobial activity.

사양

동의어

DTXSID001019967 | 2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(4-methyl-1-oxopentyl)- | 4-HYDROXY-6-METHYL-3-(4-METHYLPENTANOYL)PYRAN-2-ONE | AKOS028108224 | AKOS026745813 | CCG-266750 | MS-23260 | UNII-QG8U8GA5EP | 4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2-pyr

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Pogostone is one of the secondary metabolites from Pogostemon cablin (Blanco) Benth. (Lamiaceae), serving as the effective component of the antimicrobial activity.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

1.821

HBD 수

1

회전 가능한 결합

4

이름과 식별자

Pubchem Sid

528772911

정식 스마일

CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O

IUPAC Name

4-hydroxy-6-methyl-3-(4-methylpentanoyl)pyran-2-one

InChIKey

AJFJTORMMHWKFW-UHFFFAOYSA-N

INCHI

1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3

이성체 SMILES

CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O

PubChem CID

54695756

분자량

224.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Pyranones and derivatives Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Pyranone - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• 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: 224.250 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 224.105 Da
• Monoisotopic Mass: 224.105 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 374.000
• 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