Peucedanol - Moligand™,≥98% , CAS No.28095-18-3

CAS: 28095-18-3 Cat. No.: P664526 분자식: C₁₅H₁₈O₅ 분자량: 278.30

GRADE & PURITY Moligand™, ≥98%

Synonyms

Peucedanol methyl ether | Ulopterol

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

Peucedanol methyl ether | Ulopterol

사양 및 순도

Moligand™,≥98%

생화학 및 생리적 메커니즘

Ulopterol is a coumarin isolated from the leaves of Toddalia asiatica (L.) Lam with potent antibacterial and antifungal activities.

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O
• IUPAC Name: 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one
• InChIKey: BNLKKFPQJANWMM-CYBMUJFWSA-N
• INCHI: 1S/C15H18O5/c1-15(2,18)13(16)7-10-6-9-4-5-14(17)20-12(9)8-11(10)19-3/h4-6,8,13,16,18H,7H2,1-3H3/t13-/m1/s1
• 이성체 SMILES: CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O
• 분자량: 278.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Tertiary alcohols Heteroaromatic compounds Secondary alcohols Lactones 1,2-diols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Tertiary alcohol - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Lactone - Oxacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 278.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 278.115 Da
• Monoisotopic Mass: 278.115 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 390.000
• 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