Tussilagone - ≥98% , CAS No.104012-37-5

CAS: 104012-37-5 Cat. No.: T414355 Fórmula: C₂₃H₃₄O₅ Peso molecular: 390.51 PubChem CID: 13919185

GRAU & PUREZA ≥98%

Synonyms

Tussilagone | UNII-95N0GBB2SX | 2-Pentenoic acid, 3-methyl-, 1-(1-(acetyloxy)ethyl)octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (1S-(1-alpha(S*),3a-beta,5-beta(E),7-alpha,7a-alpha))- | 2-Pentenoic acid, 3-methyl-, 1-(1-(acetyloxy)eth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Tussilagone, isolated from the flower of buds of Tussilago farfara (Compositae), is a sesquiterpenoid that is used as a traditional oriental medicine for asthma and bronchitis. It shows anti-inflammatory activity in in vitro studies.

Especificações

Sinónimos

Tussilagone | UNII-95N0GBB2SX | 2-Pentenoic acid, 3-methyl-, 1-(1-(acetyloxy)ethyl)octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (1S-(1-alpha(S*),3a-beta,5-beta(E),7-alpha,7a-alpha))- | 2-Pentenoic acid, 3-methyl-, 1-(1-(acetyloxy)eth

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Tussilagone, isolated from the flower of buds of Tussilago farfara (Compositae), is a sesquiterpenoid that is used as a traditional oriental medicine for asthma and bronchitis. It shows anti-inflammatory activity in in vitro studies.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

4.326

Ligação rotativa

8

Nomes e identificadores

Pubchem Sid

504767533

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767533

Sorrisos canónicos

CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C

IUPAC Name

[(1S,3aR,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate

InChIKey

CFUPNMDNSQIWBB-UUVDBSHOSA-N

INCHI

1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17+,18+,20-,22+,23+/m1/s1

SMILES isoméricas

CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@@H](C)OC(=O)C)C(C)C)/C

PubChem CID

13919185

Peso molecular

390.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Enoate esters Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Sesquiterpenoid - Oplopane sesquiterpenoid - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Cyclic ketone - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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

Propriedades químicas e físicas

• Solubilidade: DMSO 78 mg/mL (199.73 mM)
• Sensibilidade: Light sensitive
• DMSO (mg/mL) Solubilidade máxima: 78
• DMSO (mM) Solubilidade máxima: 199.737237981234
• Peso molecular: 390.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 390.241 Da
• Monoisotopic Mass: 390.241 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 674.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1