(3aR)-(+)-Sclareolide - 10mM in DMSO , CAS No.564-20-5

CAS: 564-20-5 Cat. No.: A424777 分子式: C₁₆H₂₆O₂ 分子量: 250.38 EC番号: 209-269-0

GRADE & PURITY 10mM in DMSO

Synonyms

(3aR)-(+)-Sclareolide, 97% | Norambreinolide, (+)- | SCLAREOLIDE [FHFI] | HMS2860M07 | HY-N0129 | Sclareolide | UNII-37W4O0O6E6 | IMKJGXCIJJXALX-SHUKQUCYSA-N | CCG-208493 | CLARY SAGE LACTONE | cid_929262 | Sclareolide (Norambreinolide) | DTXSID8047686 |

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

同義語

(3aR)-(+)-Sclareolide, 97% | Norambreinolide, (+)- | SCLAREOLIDE [FHFI] | HMS2860M07 | HY-N0129 | Sclareolide | UNII-37W4O0O6E6 | IMKJGXCIJJXALX-SHUKQUCYSA-N | CCG-208493 | CLARY SAGE LACTONE | cid_929262 | Sclareolide (Norambreinolide) | DTXSID8047686 |

仕様と純度

10mM in DMSO

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。

名前と識別子

• パブケム・シド: 528776524
• カノニカル・スマイル: CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C
• IUPAC Name: (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
• InChIKey: IMKJGXCIJJXALX-SHUKQUCYSA-N
• INCHI: 1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
• 異性体SMILES: C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C
• WGKドイツ: 2
• 分子量: 250.38
• Reaxy-Rn: 84443
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=84443&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Gamma butyrolactones Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Naphthofuran - Gamma butyrolactone - Tetrahydrofuran - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

関連ターゲット（人間）

ACHE Tclin Acetylcholinesterase (18204 Activities)

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HUVEC (11049 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Plasmodium falciparum (966862 Activities)

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RAW264.7 (28094 Activities)

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BV-2 (3710 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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作用メカニズム

化学的性質と物理的性質

• 比旋光度［α］: 45° (C=2,CHCl3)
• 融点（°C）: 124-126°C
• 分子量: 250.380 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 250.193 Da
• Monoisotopic Mass: 250.193 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 387.000
• 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

参考文献

1. Mengxue Diao, Chi Li, Jianxiu Li, Jian Lu, Nengzhong Xie.  (2022)  Probing the Biotransformation Process of Sclareol by Resting Cells of Hyphozyma roseonigra.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:35993186] [10.1021/acs.jafc.2c04651]