Roburic Acid - ≥98% , CAS No.6812-81-3

CAS: 6812-81-3 Cat. No.: R412649 Fórmula: C₃₀H₄₈O₂ Peso molecular: 440.7 PubChem CID: 12315005

GRAU & PUREZA ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Roburic acid, a tetracyclic triterpenoid found in Gentiana macrophylla, is an inhibitor of COX with IC50 of 5 μM and 9 μM for COX-1 and COX-2, respectively.

Especificações

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Roburic acid, a tetracyclic triterpenoid found in Gentiana macrophylla, is an inhibitor of COX with IC50 of 5 μM and 9 μM for COX-1 and COX-2, respectively.

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%

Nomes e identificadores

Pubchem Sid

528772203

Sorrisos canónicos

CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C2C1C)C)C

IUPAC Name

3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid

InChIKey

RPPYCVULPFKBOG-CSHKLQQTSA-N

INCHI

1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1

SMILES isoméricas

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)[C@@H]2[C@H]1C)C)C

PubChem CID

12315005

Peso molecular

440.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Steroid acids Carbocyclic fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Steroid acid - Steroid - Carbocyclic fatty acid - Fatty acyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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

Alvos associados (humanos)

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

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

Alvos associados (não humanos)

PTGES Prostaglandin E synthase (10 Activities)

Discover Target: PTGES

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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive，Light sensitive
• Peso molecular: 440.700 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 440.365 Da
• Monoisotopic Mass: 440.365 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 825.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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