Hemslecin A - analytical standard , CAS No.58546-34-2

CAS: 58546-34-2 Cat. No.: H301089 Fórmula: C₃₂H₅₀O₈ Peso molecular: 562.73 Número CE: 683-211-6 PubChem CID: 181183

GRADE & PURITY Analytical standard

Synonyms

Q-100672 | [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate | Dihydrocucurbitacin Q1 | 1,2,16,20-Tetr

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Q-100672 | [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate | Dihydrocucurbitacin Q1 | 1,2,16,20-Tetr

Especificações e pureza

analytical standard

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Analytical standard

Tipo de ação

INHIBITOR

Nomes e identificadores

• Pubchem Sid: 528776377
• Sorrisos canónicos: CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O
• IUPAC Name: [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
• InChIKey: LKYNAQSYQLFTCM-GYXNDICUSA-N
• INCHI: 1S/C32H50O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
• SMILES isoméricas: CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C)O)O
• PubChem CID: 181183
• Peso molecular: 562.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Cucurbitacins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Cucurbitacins
• Intermediate Tree Nodes: Not available
• Direct Parent: Cucurbitacins
• Alternative Parents: Triterpenoids Steroid esters 11-oxosteroids 14-alpha-methylsteroids 16-alpha-hydroxysteroids 3-alpha-hydroxysteroids 3-hydroxy delta-5-steroids Delta-5-steroids Acyloins Tertiary alcohols Alpha-hydroxy ketones Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Monocarboxylic acids and derivatives Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cucurbitacin skeleton - Triterpenoid - 22-oxosteroid - 21-oxosteroid - 20-hydroxysteroid - Steroid ester - 2-hydroxysteroid - Hydroxysteroid - 3-hydroxy-delta-5-steroid - 11-oxosteroid - 3-hydroxysteroid - 16-alpha-hydroxysteroid - 16-hydroxysteroid - 3-alpha-hydroxysteroid - Oxosteroid - 14-alpha-methylsteroid - Delta-5-steroid - Acyloin - Alpha-hydroxy ketone - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Carboxylic acid ester - Ketone - Polyol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Organic oxygen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.
• 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

Alvos associados (humanos)

COLO 205 (50209 Activities)

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

Alvos associados (não humanos)

Hepatitis B virus (7925 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 562.700 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 562.351 Da
• Monoisotopic Mass: 562.351 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 1120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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

Referências

1. Yinyin Zhao, Binyuan Jiang, Shengnan Zuo.  (2025)  Cucurbitacin IIa Alleviates Colitis via Promoting the Release of Host-Derived Extracellular Vesicles Encapsulating microRNA-30b-5p.  Journal of Inflammation Research,      [PMID:39906136] [10.2147/JIR.S500722]