Tussilagone - 10mM in DMSO , CAS No.104012-37-5

CAS: 104012-37-5 Cat. No.: T420439 분자식: C₂₃H₃₄O₅ 분자량: 390.51 PubChem CID: 13919185

등급 & 순도 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

개요

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.

사양

동의어

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

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

ALogP

4.326

회전 가능한 결합

8

이름과 식별자

Pubchem Sid

528772306

정식 스마일

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

이성체 SMILES

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

분자량

390.51

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: Light sensitive
• DMSO(mg/mL) 최대 용해도: 78
• DMSO(mM) 최대 용해도: 199.737237981234
• 분자량: 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