CU CPT 22 - ≥98%(HPLC) , CAS No.1416324-85-0

CAS: 1416324-85-0 Cat. No.: C288833 분자식: C₁₉H₂₂O₇ 분자량: 362.37 EC 번호: 802-718-7

GRADE & PURITY ≥98%(HPLC)

Synonyms

3,4,6-Trihydroxy-2-methoxy-5-oxo-5H-benzocycloheptene-8-carboxylic acid hexyl ester | hexyl 3,4,5-trihydroxy-2-methoxy-6-oxo-6H-benzo[7]annulene-8-carboxylate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

3,4,6-Trihydroxy-2-methoxy-5-oxo-5H-benzocycloheptene-8-carboxylic acid hexyl ester | hexyl 3,4,5-trihydroxy-2-methoxy-6-oxo-6H-benzo[7]annulene-8-carboxylate

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

Selective toll-like receptor 1/2 (TLR1/2) inhibitor (IC50= 0.58μM). Exhibits no activity at TLR2/TLR6, TLR3, TLR4 and TLR7 or a panel of 10 representative kinases. Inhibits the release of proinflammatory cytokines TNF-αand IL-1β.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%(HPLC)

이름과 식별자

• Pubchem Sid: 504772145
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772145
• 정식 스마일: CCCCCCOC(=O)C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)OC)O
• IUPAC Name: hexyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
• InChIKey: UBQFTTUFRSSOHE-UHFFFAOYSA-N
• INCHI: 1S/C19H22O7/c1-3-4-5-6-7-26-19(24)12-8-11-10-14(25-2)17(22)18(23)15(11)16(21)13(20)9-12/h8-10,22-23H,3-7H2,1-2H3,(H,20,21)
• 이성체 SMILES: CCCCCCOC(=O)C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)OC)O
• WGK 독일: 3
• 분자량: 362.37
• Reaxy-Rn: 35435054
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35435054&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbon derivatives
    • 분류 Tropones
      • Subclass Tropolones

• Kingdom: Organic compounds
• Superclass: Hydrocarbon derivatives
• 분류: Tropones
• Subclass: Tropolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropolones
• Alternative Parents: Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Cyclic ketones Carboxylic acid esters Polyols Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tropolone - Anisole - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Benzenoid - Cyclic ketone - Carboxylic acid ester - Ether - Carboxylic acid derivative - Polyol - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as tropolones. These are compounds containing tropone ring with a hydroxyl group at ring position 2.
• 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

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 36.24, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 18.12, Max Conc. mM: 50
• 분자량: 362.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 362.137 Da
• Monoisotopic Mass: 362.137 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 763.000
• 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

참고 문헌

1. Xu-Han Liu, Zhe Zhai, Ling-Ling Tao, Nan-Yu Chen, Yong-Xian Cheng.  (2026)  Virus-inspired Ganoderma lucidum polysaccharide-functionalized adjuvant with pseudo-zwitterionic interface for potentiated nasal immunization.  CARBOHYDRATE POLYMERS,      [PMID:] [10.1016/j.carbpol.2026.125183]