Arglabin - ≥98% , CAS No.84692-91-1

CAS: 84692-91-1 Cat. No.: A352731 분자식: C₁₅H₁₈O₃ 분자량: 246.31 EC 번호: 851-932-7

GRADE & PURITY ≥98%

Synonyms

(1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.0?,?.0?,??]tetradec-12-en-8-one | BDBM50433455 | YS8UOP7QZ1 | SCHEMBL60010 | 1beta,10beta-epoxyguaia-3,11(13)-dien-12,6alpha-olide | 3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 5

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

(1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.0?,?.0?,??]tetradec-12-en-8-one | BDBM50433455 | YS8UOP7QZ1 | SCHEMBL60010 | 1beta,10beta-epoxyguaia-3,11(13)-dien-12,6alpha-olide | 3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 5

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Arglabin is a natural product with antitumor and anti-inflammatory activity. Arglabin competitively inhibits the binding of farnesyl diphosphate to farnesyl transferase (FTase), preventing the activation of RAS proto-oncogene by preventing the incorporati

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528776310
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528776310
• 정식 스마일: CC1=CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4
• IUPAC Name: (1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
• InChIKey: UVJYAKBJSGRTHA-CUZKYEQNSA-N
• INCHI: 1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14-,15+/m0/s1
• 이성체 SMILES: CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4
• 분자량: 246.31
• Reaxy-Rn: 5542020
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5542020&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Terpene lactones
        • Level5 Sesquiterpene lactones
          • Level6 Guaianolides and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Sesquiterpene lactones
• Direct Parent: Guaianolides and derivatives
• Alternative Parents: Sesquiterpenoids Gamma butyrolactones Tetrahydrofurans Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Guaianolide-skeleton - Sesquiterpenoid - Gamma butyrolactone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.
• External Descriptors: organic heterotetracyclic compound - epoxide - gamma-lactone - sesquiterpene lactone

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

관련 대상(인간)

HT-29 (80576 Activities)

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MCF7 (126967 Activities)

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A549 (127892 Activities)

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A-431 (6446 Activities)

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A2780 (11979 Activities)

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관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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MYB Transcriptional activator Myb (118 Activities)

Discover Target: MYB

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SARS-CoV-2 (38078 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 감도: Light sensitive; Heat sensitive
• 녹는점(°C): 102 °C
• 분자량: 246.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 246.126 Da
• Monoisotopic Mass: 246.126 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 506.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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