Obacunone - Moligand™, 10mM in DMSO , CAS No.751-03-1

CAS: 751-03-1 Cat. No.: O425830 분자식: C₂₆H₃₀O₇ 분자량: 454.51

등급 & 순도 Moligand™, 10mM in DMSO

Synonyms

MLS002473187 | OBACUNON | Z3234884793 | Oxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11aR,11bR,11bR,13aS)- | CCG-269280 | EX-A48

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Obacunone has cytotoxicity in androgen-dependent human prostate Y cells. Obacunone exerts an antivirulence effect on S. Typhimurium and may serve as a lead compound for development of antivirulence strategies for S. Typhimurium. Obacunone may have the potential to prevent estrogen-responsive breast Y through inhibition of the aromatase enzyme and inflammatory pathways, as well as activation of apoptosis.

사양

동의어

MLS002473187 | OBACUNON | Z3234884793 | Oxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11aR,11bR,11bR,13aS)- | CCG-269280 | EX-A48

사양 및 순도

Moligand™, 10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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등급

Moligand™

이름과 식별자

Pubchem Sid

528776699

정식 스마일

CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C

IUPAC Name

(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione

InChIKey

MAYJEFRPIKEYBL-OASIGRBWSA-N

INCHI

1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1

이성체 SMILES

C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C

분자량

454.51

Reaxy-Rn

1360012

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1360012&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Limonoids
• Alternative Parents: Naphthopyrans Naphthalenes 1,4-dioxepanes Delta valerolactones Pyrans Oxanes Dicarboxylic acids and derivatives Heteroaromatic compounds Furans Enoate esters Ketones Oxacyclic compounds Epoxides Dialkyl ethers Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Limonoid skeleton - Naphthopyran - Naphthalene - 1,4-dioxepane - Delta valerolactone - Dioxepane - Delta_valerolactone - Dicarboxylic acid or derivatives - Pyran - Oxane - Heteroaromatic compound - Furan - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Ketone - Carboxylic acid ester - Oxacycle - Ether - Oxirane - Dialkyl ether - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.
• External Descriptors: Limonoids

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)

MCF7 (126967 Activities)

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SW480 (6023 Activities)

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MDA-MB-435 (38290 Activities)

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MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

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관련 대상(비인간)

Spodoptera frugiperda (784 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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작용 메커니즘

화학 및 물리적 특성

• 분자량: 454.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 454.199 Da
• Monoisotopic Mass: 454.199 Da
• Topological Polar Surface Area: 95.300 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 985.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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