Nomilin - analytical standard, ≥98% , CAS No.1063-77-0

CAS: 1063-77-0 Cat. No.: N115725 分子式: C₂₈H₃₄O₉ 分子量: 514.56

グレード＆純度 Analytical standard, ≥98%

Synonyms

CHEBI:7609 | NSC 297134 | AI3-00994 | (1S,3AS,4AR,4BR,6AR,11S,11AR,11BR,13AS)-11-(ACETYLOXY)-1-(3-FURANYL)DECAHYDRO-4B,7,7,11A,13A-PENTAMETHYLOXIRENO(4,4A)-2-BENZOPYRAN(6,5-G)(2)BENZOXEPIN-3,5,9(3AH,4BH,6H)-TRIONE | C08773 | UNII-3AYA9KEC48 | n-Octadecano

Storage

Room temperature

Shipped In

Normal

概要

Nomilin is a natural product isolated from grapefruit seed and varying Citrus fruits. The compound Nomilin is an inducer of Phase II detoxifying enzymes and inhibitor of chemically induced carcinogenesis. The compound has been observed to have 2.9-8.3 times the antioxidant activity when compared to Vitamin C. Nomilin has also been documented to inhibit HIV-1 injection in human mononuclear cells. In a dose dependent manner Nomilin has increased the activity of GST in the liver of rats.
A inducer of phase II detoxifying enzymes

仕様

同義語

CHEBI:7609 | NSC 297134 | AI3-00994 | (1S,3AS,4AR,4BR,6AR,11S,11AR,11BR,13AS)-11-(ACETYLOXY)-1-(3-FURANYL)DECAHYDRO-4B,7,7,11A,13A-PENTAMETHYLOXIRENO(4,4A)-2-BENZOPYRAN(6,5-G)(2)BENZOXEPIN-3,5,9(3AH,4BH,6H)-TRIONE | C08773 | UNII-3AYA9KEC48 | n-Octadecano

仕様と純度

analytical standard, ≥98%

生化学的・生理学的メカニズム

Antiangiogenic and chemopreventive effects. Shows antitumor and immunomodulatory effects in vivo. Reduces serum VEGF. Orally active.

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

注

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

純度

≥98%

名前と識別子

パブケム・シド

528775704

カノニカル・スマイル

CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C

IUPAC Name

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

InChIKey

KPDOJFFZKAUIOE-WNGDLQANSA-N

INCHI

1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1

異性体SMILES

CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C

分子量

514.56

Reaxy-Rn

1673900

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1673900&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Limonoids
• Alternative Parents: Naphthopyrans Naphthalenes Tricarboxylic acids and derivatives Oxepanes 1,4-dioxepanes Delta valerolactones Pyrans Oxanes Heteroaromatic compounds Furans Carboxylic acid esters Ketones Oxacyclic compounds Dialkyl ethers Epoxides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Limonoid skeleton - Naphthopyran - Naphthalene - Tricarboxylic acid or derivatives - Caprolactone - 1,4-dioxepane - Delta valerolactone - Dioxepane - Oxepane - Delta_valerolactone - Pyran - Oxane - Heteroaromatic compound - Furan - Carboxylic acid ester - Ketone - Lactone - Organoheterocyclic compound - Ether - Oxirane - Oxacycle - Dialkyl ether - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: 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: Triterpenoids (C30)

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）

MCF7 (126967 Activities)

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in acetone, 100% ethanol (slightly), methanol (slightly), and ethyl acetate (slightly). Insoluble in water.
• 分子量: 514.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 514.22 Da
• Monoisotopic Mass: 514.22 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1080.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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