Isoalantolactone - ≥98% , CAS No.470-17-7

CAS: 470-17-7 Cat. No.: I350991 Formula: C₁₅H₂₀O₂ Peso molecolare: 232.32 Numero EC: 683-108-6

QUALITÀ & PUREZZA ≥98%

Synonyms

(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one | (+)-Isoalantolactone | (+)-Isoalantolactone

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifiche

Sinonimi

(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one | (+)-Isoalantolactone | (+)-Isoalantolactone

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C,Argon charged

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

504754699

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754699

Sorrisi canonici

CC12CCCC(=C)C1CC3C(C2)OC(=O)C3=C

IUPAC Name

(3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

InChIKey

CVUANYCQTOGILD-QVHKTLOISA-N

INCHI

1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1

Isomeri SMILES

C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C

Peso molecolare

232.32

Reaxy-Rn

1286091

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1286091&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene lactones
        • Level5 Sesquiterpene lactones
          • Level6 Eudesmanolides, secoeudesmanolides, and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Sesquiterpene lactones
• Direct Parent: Eudesmanolides, secoeudesmanolides, and derivatives
• Alternative Parents: Sesquiterpenoids Naphthofurans Gamma butyrolactones Tetrahydrofurans Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Eudesmanolide - Sesquiterpenoid - Naphthofuran - Gamma butyrolactone - Tetrahydrofuran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.
• External Descriptors: Eudesmane sesquiterpenoids - Eudesmanes

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

Obiettivi associati (umani)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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BT-20 (503 Activities)

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HT-1080 (3966 Activities)

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K562 (73714 Activities)

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MCF7 (126967 Activities)

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A549 (127892 Activities)

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WiDr (1835 Activities)

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HepG2 (196354 Activities)

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NCI-H460 (60772 Activities)

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HUVEC (11049 Activities)

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NCI-H520 (551 Activities)

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HeLa (62764 Activities)

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NR4A2 Tchem Nuclear receptor subfamily 4 group A member 2 (460 Activities)

Discover Target: NR4A2

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HEK-293T (167025 Activities)

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SMAD3 Tchem Transforming growth factor beta-1 proprotein/Mothers against decapentaplegic homolog 3 (6 Activities)

Discover Target: SMAD3

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Obiettivi associati (non umani)

Salmonella typhimurium (15756 Activities)

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Triticum aestivum (1582 Activities)

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Cavia porcellus (23802 Activities)

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Mus musculus (284745 Activities)

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P388 (20296 Activities)

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PC-12 (7051 Activities)

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Aedes atropalpus (23 Activities)

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Sitophilus oryzae (115 Activities)

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MYB Transcriptional activator Myb (118 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: Moisture sensitive；Heat sensitive
• Rotazione specifica [α]: +168 to +178 deg(C=1, CHCl3)
• Punto di fusione (°C): 109.0 to 113.0 °C
• Peso molecolare: 232.320 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 232.146 Da
• Monoisotopic Mass: 232.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 409.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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