ナリンギンジヒドロハルコン

Naringin dihydrochalcone

HCID 9894584CAS 18916-17-1

部分構造検索類似構造を探す

基本情報

標準SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CWBZAESOUBENAP-QVNVHUMTSA-N
分子式: C27H34O14
平均分子量: 582.5 g/mol
単同位体質量: 582.19485575

名称と識別子

優先名称: Naringin dihydrochalcone
IUPAC: 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
現地名: ナリンギンジヒドロハルコン
英語名: Naringin dihydrochalcone
分子式: C27H34O14
分子量: 582.56

名称と別名

naringin dihydrochalcone18916-17-1FEMA no. 44957233QDO0QWDTXSID10940428Phloretin, 4'-(2-O-alpha-L-rhamno-beta-D-glucopyranoside)1-Propanone, 1-(4-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-Propanone, 1-[4-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-Glucopyranoside, 3,5-dihydroxy-4-(p-hydroxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-RefChem:164854DTXCID401777781700-320-7

名称をさらに表示

ナリンギンジヒドロハルコンナリンギンジヒドロカルコンNaringine DCSenior saccharinNaringin dihydrochalNARINGINDIHYDROHALCONENAGINGINDIHYDROCHALCONENARINGIN DIHYDOROCHALCONENaringin dihydrochalcone-RMranosyl)- β-D-glucopyranosyl]oxy]-

Naringin DC1-(4-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-oneMFCD084361451-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-oneNaringindihydrochalconeUNII-7233QDO0QWbeta-D-3,5-Dihydroxy-4-(p-hydroxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)glucopyranoside; Phloretin, 4'-(2-O-alpha-L-rhamno-beta-D-glucopyranoside); Naringin Dihydrochalconenaringin-dihydrochalcone

データベース識別子

CAS: 18916-17-1
PubChem CID: 9894584
DTXSID: DTXSID10940428
ChEMBL: CHEMBL5308388
ChEBI: CHEBI:184078
UNII: 7233QDO0QW
EC Number: 700-320-7
Nikkaji: J531.268J

物性

構造計算による物性

XLogP: -0.3
極性表面積: 236 Å²
水素結合供与体数: 9
水素結合受容体数: 14
回転可能結合数: 9
重原子数: 41
形式電荷: 0
複雑度: 827

実験および物理化学的性質

Solubility · 2 件

Soluble

Soluble (in ethanol)

Physical DescriptionWhite solid, Bland aroma

物理化学的性質

融点: 131 · 131-132°C
沸点: 916.8 · 916.8±65.0 °C(Predicted)
比重(密度): 1.63 · 1.63±0.1 g/cm3(Predicted)
蒸気圧: 0 Pa · 0Pa at 20-50℃
FEMA: 4495 · 4495 | NARINGIN DIHYDROCHALCONE
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: DMSOに可溶
外見: 粉
酸解離定数(Pka): 6.85 · 6.85±0.40(Predicted)
色: ホワイトからオフホワイト
JECFA Number: 2208 · 2208
主な用途: 食品および飲料
InChIKey: CWBZAESOUBENAP-CUDWAMJSNA-N
SMILES: O1[C@H]([C@@H]([C@@H]([C@H]([C@@H]1C)O)O)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)Oc3cc(c(c(c3)O)C(=O)CCc4ccc(cc4)O)O
LogP: -0.703 · -0.703-1.01 at 22.6℃ and pH5-9
CAS データベース: 18916 · 18916-17-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 2 件

Not Classified；Reported as not meeting GHS hazard criteria by 100 of 112 companies

Aggregated GHS information provided per 112 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 100 of 112 reports by companies.；There are 2 notifications provided by 12 of 112 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 2 件

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 24-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/11444

Hazard Classes and CategoriesNot Classified

法規制情報

Regulatory Information · 2 件

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 24-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/11444

安全データ

wgk: WGK 1
hs_code: 29329990
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

応用分野 · 2 件

説明Naringin dihydrochalcone is an artificial sweetener and flavonoid that has been isolated from various plants and has antioxidant activity. It scavenges ABTS (Item No. 27317), oxygen, and 2,2-diphenyl-1-picrylhydrazyl (DPPH; Item No. 14805) radicals in cell free assays (IC50s = 24, 322.8, and 318.9 μM, respectively).

使用Naringin Dihydrochalcone is an intense sweetener and strong antioxidant compound which displays anti-allegeric activity.

上流・下流製品情報

上流原料

ナリンギンカリウムヒドロキシドメタノールパラジウム Concentrated hydrochloric acid 水素エタノール

サプライヤー50 社

北京华美互利生物化工010-56205725 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

陕西帕尼尔生物科技有限公司029-84385017; +8613259417953 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

補足説明

定義ChEBI: Naringin dihydrochalcone is a member of flavonoids and a glycoside.