Microhelenin C - ≥95% , CAS No.63569-07-3

CAS: 63569-07-3 Cat. No.: M646746 Peso molecular: 346.42 PubChem CID: 5281483

GRADE & PURITY ≥95%

Synonyms

C09509 | 2-Butenoic acid, 2-methyl-, 2,3,3a,4,4a,5,7a,8,9,9a-decahydro-3,4a,8-trimethyl-2,5-dioxoazuleno(6,5-b)furan-4-yl ester, (3S-(3alpha,3abeta,4betaE),4aalpha,7abeta,8beta,9abeta))- | Microhelenin C | (E)-(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Microhelenin C is a sesquiterpene lactone that can be isolated from Helenium microcephalum , with antitumor activity.

Form:Solid

Specifications

Sinónimos

C09509 | 2-Butenoic acid, 2-methyl-, 2, 3, 3a, 4, 4a, 5, 7a, 8, 9, 9a-decahydro-3, 4a, 8-trimethyl-2, 5-dioxoazuleno(6, 5-b)furan-4-yl ester, (3S-(3alpha, 3abeta, 4betaE), 4aalpha, 7abeta, 8beta, 9abeta))- | Microhelenin C | (E)-(3S, 3aR, 4S, 4aR, 7aR, 8R, 9aR)-3, 4a, 8-Trimethyl-2

Especificaciones y pureza

≥95%

Mecanismos bioquímicos y fisiológicos

Microhelenin C is a sesquiterpene lactone that can be isolated from Helenium microcephalum , with antitumor activity.

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC=C(C)C(=O)OC1C2C(C(=O)OC2CC(C3C1(C(=O)C=C3)C)C)C
• IUPAC Name: [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
• InChIKey: KUPPZVXLWANEJJ-YFVRYKHXSA-N
• INCHI: 1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6+/t11-,12+,13+,14-,16-,17+,20+/m1/s1
• Isómeros SMILES: C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C
• CAS alternativo: 63569-07-3
• PubChem CID: 5281483
• Términos de entrada MeSH: microhelenin A;microhelenin B;microhelenin C;microhelenin D;microhelenin E;microhelenins
• Peso molecular: 346.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpene lactones
• Alternative Parents: Ambrosanolides and secoambrosanolides Pseudoguaianes Fatty acid esters Gamma butyrolactones Dicarboxylic acids and derivatives Tetrahydrofurans Enoate esters Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Helenalin-skeleton - Ambrosanolide - Pseudoguaiane sesquiterpenoid - Sesquiterpenoid - Fatty acid ester - Dicarboxylic acid or derivatives - Gamma butyrolactone - Fatty acyl - Tetrahydrofuran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Lactone - Ketone - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sesquiterpene lactones. These are sesquiterpenoids containing a lactone ring.
• External Descriptors: pseudoguaianolide

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

Objetivos asociados (humanos)

HCT-116 (91556 Activities)

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

HepG2 (196354 Activities)

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

HeLa (62764 Activities)

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

RELA Tchem Nuclear factor NF-kappa-B p65 subunit (627 Activities)

Discover Target: RELA

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

Objetivos asociados (no humanos)

RAW264.7 (28094 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL (288.67 mM; Need ultrasonic)
• Peso molecular: 346.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 346.178 Da
• Monoisotopic Mass: 346.178 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 676.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1