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

CAS: 1802-12-6 Cat. No.: P414367 分子式: C₃₁H₄₈O₇ 分子量: 532.71 EC番号: 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

概要

Information

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

Specifications

同義語

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

仕様と純度

≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

製品の性質

ALogP

3.758

HBD数

3

回転可能な結合

4

名前と識別子

パブケム・シド

504769009

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

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

分子量

532.71

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 100 mg/mL (187.71 mM)
• DMSO（mg / mL） 最大溶解度: 100
• DMSO（mM） 最大溶解度: 187.71988333885
• 分子量: 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