Miconidin , CAS No.34272-58-7

CAS: 34272-58-7 Cat. No.: M668112 분자식: C₁₂H₁₈O₃ 분자량: 210.27

Synonyms

Miconidin | 2-methoxy-6-pentylbenzene-1,4-diol | 1,4-Benzenediol, 2-methoxy-6-pentyl- | Miconidine | 2-Methoxy-6-pentylhydroquinone | starbld0003718 | DTXSID50187835 | 69U794LZ3G | BDBM50555919 | 2-Methoxy-6-pentyl-1,4-benzenediol | 2-methoxy-6-pentyl-1,4

Storage

Room temperature

Specifications

동의어

Miconidin | 2-methoxy-6-pentylbenzene-1,4-diol | 1,4-Benzenediol, 2-methoxy-6-pentyl- | Miconidine | 2-Methoxy-6-pentylhydroquinone | starbld0003718 | DTXSID50187835 | 69U794LZ3G | BDBM50555919 | 2-Methoxy-6-pentyl-1,4-benzenediol | 2-methoxy-6-pentyl-1,4

보관 조건

Room temperature

제품 특성

ALogP

3.6

이름과 식별자

정식 스마일

CCCCCC1=C(C(=CC(=C1)O)OC)O

IUPAC Name

2-methoxy-6-pentylbenzene-1,4-diol

InChIKey

QYDCWUURASKCKV-UHFFFAOYSA-N

INCHI

1S/C12H18O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8,13-14H,3-6H2,1-2H3

이성체 SMILES

CCCCCC1=C(C(=CC(=C1)O)OC)O

분자량

210.27

Reaxy-Rn

1961496

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1961496&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenoxy compounds Methoxybenzenes Hydroquinones Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Phenoxy compound - Methoxybenzene - Phenol ether - Hydroquinone - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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(인간)

ALOX5 Tclin Arachidonate 5-lipoxygenase (1 Activities)

Discover Target: ALOX5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 210.270 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 210.126 Da
• Monoisotopic Mass: 210.126 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 172.000
• 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