Periplogenin - 10mM in DMSO , CAS No.514-39-6

CAS: 514-39-6 Cat. No.: P424420 分子式: C₂₃H₃₄O₅ 分子量: 390.51 PubChem CID: 10574

グレード＆純度 10mM in DMSO

Synonyms

3-beta,5,14-Trihydroxy-5-beta-card-20(22)-enolide | Card-20(22)-enolide, 3,5,14-trihydroxy-, (3-beta,5-beta)- | Periplogenin | CCG-268535 | 3,5,14-Trihydroxycard-20(22)-enolide | s9168 | AKOS015897157 | UNII-B6808P7IY9 | HY-N2414 | (3.BETA.,5.BETA.)-3,5,1

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Information

Periplogenin (Desoxostrophanthidin, 5-beta-Hydroxydigitoxigenin), isolated from Lagenaria siceraria, has potent anti-psoriatic effects in vitro and in vivo.

仕様

同義語

3-beta,5,14-Trihydroxy-5-beta-card-20(22)-enolide | Card-20(22)-enolide, 3,5,14-trihydroxy-, (3-beta,5-beta)- | Periplogenin | CCG-268535 | 3,5,14-Trihydroxycard-20(22)-enolide | s9168 | AKOS015897157 | UNII-B6808P7IY9 | HY-N2414 | (3.BETA.,5.BETA.)-3,5,1

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

Periplogenin (Desoxostrophanthidin, 5-beta-Hydroxydigitoxigenin), isolated from Lagenaria siceraria, has potent anti-psoriatic effects in vitro and in vivo.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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。

製品の性質

ALogP

2.173

HBD数

1

回転可能な結合

1

名前と識別子

パブケム・シド

528766749

カノニカル・スマイル

CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O

IUPAC Name

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

InChIKey

QJPCKAJTLHDNCS-FBAXFMHRSA-N

INCHI

1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1

異性体SMILES

C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O

PubChem CID

10574

分子量

390.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Steroid lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Cardenolides and derivatives
• Alternative Parents: 3-beta-hydroxysteroids 14-hydroxysteroids Butenolides Tertiary alcohols Enoate esters Secondary alcohols Lactones Cyclic alcohols and derivatives Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cardanolide-skeleton - 3-hydroxysteroid - 3-beta-hydroxysteroid - 14-hydroxysteroid - 5-hydroxysteroid - Hydroxysteroid - 2-furanone - Cyclic alcohol - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Carboxylic acid ester - Secondary alcohol - Lactone - Polyol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as cardenolides and derivatives. These are steroid lactones containing a furan-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
• 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

作用メカニズム

化学的性質と物理的性質

• DMSO（mg / mL） 最大溶解度: 78
• DMSO（mM） 最大溶解度: 199.737237981234
• 分子量: 390.500 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 390.241 Da
• Monoisotopic Mass: 390.241 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 733.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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