Phytolaccagenin - ≥98% , CAS No.1802-12-6

CAS: 1802-12-6 Cat. No.: P414367 Fórmula: C₃₁H₄₈O₇ Peso molecular: 532.71 Número CE: 683-154-7 PubChem CID: 21594228

GRADE & PURITY ≥98%

Synonyms

10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | s9218 | OLEAN-12-ENE-28,29-DIOIC ACID, 2,3,23-TRIHYDROXY-, 29-METHYL ESTER, (2.BETA.,3.BETA.,4.ALPH

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Phytolaccagenin, a triterpenoid saponin, is the active component of Radix Phtolaccae.

Specifications

Sinónimos

10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | s9218 | OLEAN-12-ENE-28,29-DIOIC ACID, 2,3,23-TRIHYDROXY-, 29-METHYL ESTER, (2.BETA.,3.BETA.,4.ALPH

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Phytolaccagenin, a triterpenoid saponin, is the active component of Radix Phtolaccae.

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

3.758

Contagem HBD

3

Ligação rotativa

4

Nomes e identificadores

Pubchem Sid

504769009

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504769009

Sorrisos canónicos

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC

IUPAC Name

(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

InChIKey

CYJWWQALTIKOAG-FLORRLIPSA-N

INCHI

1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1

SMILES isoméricas

C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC

PubChem CID

21594228

Peso molecular

532.71

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: 12-alpha-hydroxysteroids Dicarboxylic acids and derivatives Methyl esters Secondary alcohols Cyclic alcohols and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - 12-alpha-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - Steroid - Dicarboxylic acid or derivatives - Cyclic alcohol - Methyl ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Primary alcohol - Organooxygen compound - 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

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 100 mg/mL (187.71 mM)
• DMSO (mg/mL) Solubilidade máxima: 100
• DMSO (mM) Solubilidade máxima: 187.71988333885
• Peso molecular: 532.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 532.34 Da
• Monoisotopic Mass: 532.34 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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