Ceanothic acid - ≥98% , CAS No.21302-79-4

CAS: 21302-79-4 Cat. No.: C651600 Fórmula: C₃₀H₄₆O₅ Peso molecular: 486.68 PubChem CID: 161352

GRADE & PURITY ≥98%

Synonyms

38P86ZU018 | DTXSID20943809 | A(1)-Norlup-20(29)-en-28-oic acid, 2-carboxy-3-hydroxy-, (2alpha,3beta)- | 2-hydroxy-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1h)-dicarboxylic acid | 3'H-CYCLOPENTA(3,4)-18-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Ceanothic acid (Emmolic acid) is a ring-A homologue of betulinic acid. Ceanothic acid inhibits OVCAR-3, HeLa, and FS-5 cells with the cell survival of 68%, 65%, and 81%, respectively.

Form:Solid

Specifications

Sinónimos

38P86ZU018 | DTXSID20943809 | A(1)-Norlup-20(29)-en-28-oic acid, 2-carboxy-3-hydroxy-, (2alpha,3beta)- | 2-hydroxy-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1h)-dicarboxylic acid | 3'H-CYCLOPENTA(3,4)-18-

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Ceanothic acid (Emmolic acid) is a ring-A homologue of betulinic acid. Ceanothic acid inhibits OVCAR-3, HeLa, and FS-5 cells with the cell survival of 68%, 65%, and 81%, 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

• Sorrisos canónicos: CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O
• IUPAC Name: (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid
• InChIKey: WLCHQSHZHFLMJH-VILVJDKQSA-N
• INCHI: 1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,27+,28+,29-,30-/m0/s1
• SMILES isoméricas: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O
• CAS alternativo: 21302-79-4
• PubChem CID: 161352
• Termos de entrada MeSH: ceanothic acid
• Peso molecular: 486.68

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: 3-carboxy steroids 18-hydroxysteroids Oxosteroids 16-beta-hydroxysteroids Beta hydroxy acids and derivatives Dicarboxylic acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Steroid acid - 3-carboxy steroid - 18-oxosteroid - 18-hydroxysteroid - Hydroxysteroid - Oxosteroid - 16-beta-hydroxysteroid - 16-hydroxysteroid - Steroid - Beta-hydroxy acid - Hydroxy acid - Dicarboxylic acid or derivatives - Cyclic alcohol - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Alcohol - Organic oxide - Carbonyl group - Hydrocarbon derivative - 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: secondary alcohol - dicarboxylic acid - pentacyclic triterpenoid

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)

BGC-823 (3035 Activities)

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DU-145 (51482 Activities)

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OVCAR-3 (48710 Activities)

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PANC-1 (6144 Activities)

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Raji (5516 Activities)

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A549 (127892 Activities)

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HeLa (62764 Activities)

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Alvos associados (não humanos)

Staphylococcus aureus (210822 Activities)

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Candida albicans (78123 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 486.700 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 486.335 Da
• Monoisotopic Mass: 486.335 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 970.000
• 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