エスクリン1.5水和物
Esculin
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
531-75-9- 標準SMILES
O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1- InChIKey
XHCADAYNFIFUHF-TVKJYDDYSA-N- 分子式
- C15H16O9
- 平均分子量
- 340.28 g/mol
- 単同位体質量
- 340.07943208
名称と識別子
- 優先名称
- Esculin
- IUPAC
- 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
- 現地名
- エスクリン1.5水和物
- 英語名
- Esculin
- 分子式
- C15H16O9
- 分子量
- 340.28
名称と別名
Esculin531-75-9Esculetin 6-O-glucoside6,7-Dihydroxycoumarin 6-glucosideEsculetin 6-beta-D-glucoside6,7-Dihydroxycoumarin-6-O-glucoside7-Hydroxy-6-cumarinyl-glucosidDTXSID70453186-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin1Y1L18LQAFCHEBI:4853NSC-26665
名称をさらに表示
エスクリン1.5水和物6-[(β-D-グルコピラノシル)オキシ]-7-ヒドロキシクマリンエナルラクロムエスクレチン6-グルコシドビタミンC2クラテギンクラタエギンビコロリンポリクロムビオコロリン7-ヒドロキシ-6-(β-D-グルコピラノシルオキシ)クマリンエスクリンエスコシルエナラクロムエスクリン酸エスクロシド7-ヒドロキシ-6-(β-D-グルコピラノシルオキシ)-2H-1-ベンゾピラン-2-オン6-(β-D-グルコピラノシルオキシ)-7-ヒドロキシクマリン6-(β-D-グルコピラノシルオキシ)-7-ヒドロキシ-2H-1-ベンゾピラン-2-オンエスクリン水和物EsculineEscosylBICOLOINAESCULINPOLYDROMBicolorinCrataeginPolychromvitaminc2
DTXCID50253187-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside2H-1-Benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy-7-hydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-oneRefChem:35731208-517-5686-183-3
データベース識別子
- CAS
531-75-9- PubChem CID
- 5281417
- DTXSID
DTXSID7045318- ChEMBL
CHEMBL482581- ChEBI
CHEBI:4853- UNII
- 1Y1L18LQAF
- EC Number
- 208-517-5、686-504-7
- Nikkaji
- J6.981G
物性
構造計算による物性補完中
- XLogP
- -0.6
- 極性表面積
- 146 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 9
- 回転可能結合数
- 3
- 重原子数
- 24
- 形式電荷
- 0
- 複雑度
- 495
実験および物理化学的性質
Melting Point205 °C
Physical DescriptionSolid
Collision Cross Section
174 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
193.73 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；182.53 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；164.77 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；172.99 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 203 °C · 203 °C
- 比旋光度
- -88 · -88 º (c=2,dioxane/water1:1)
- 沸点
- 396.1 °C · 396.1°C (rough estimate)
- 比重(密度)
- 0.791 g/mL · 0.791 g/mL at 20 °C
- 蒸気圧
- 0 Pa · 0Pa at 25℃
- 屈折率
- -79 ° · -79 ° (C=2.4, 50% Dioxane)
- 闪点
- 15 °C · 15 °C
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 50 mg/mL、透明からわずかに濁った、黄緑色の蛍光。 · 熱メタノール: 50 mg/mL、透明からわずかに濁った、黄緑色の蛍光。
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (137 of 137) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 137 of 137 companies. For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 137 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 137 of 137 reports by companies.；There are 0 notifications provided by 0 of 137 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.
Not Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, 6-(.beta.-D-glucopyranosyloxy)-7-hydroxy-
Status: Active Update: 12-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25090
2H-1-Benzopyran-2-one, 6-(.beta.-D-glucopyranosyloxy)-7-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Not Classified
Not Classified
法規制情報
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, 6-(.beta.-D-glucopyranosyloxy)-7-hydroxy-
Status: Active Update: 12-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25090
化学と産業
薬理情報
PharmacodynamicsTopically applied Esculine increases the “capillary density” (the number of capillaries open to flow per surface unit) and improves the morphological aspect of the smallest blood vessels.
Mechanism of Action
The main activities of Esculine focus on capillary protection, as it improves capillary permeability and fragility. It is reported to inhibit catabolic enzymes such as hyaluronidase and collagenase, thus preserving the integrity of the perivascular connective tissue. Esculine also showed good antioxidant properties, protecting triglycerides against auto-oxidation at high temperatures . The antioxidant property might as well explain some of the anti-inflammatory activity of the product, making it a suitable product for after sun treatments, for example.
Biological Half-LifeAbsorption half life about 1 hour and elimination half life about 20 hours
Metabolism/Metabolites
After oral administration of esculin (100 mg/kg) for rats, plasma, urine, feces and bile samples were collected to screen metabolites. As a result, a total of 19 metabolites (10 phase I metabolites and 9 phase II metabolites) were found and identified. It was also found that after oral administration of esculin, the esculin could be metabolized to esculetin in vivo via deglycosylation, and esculetin was found in all biological samples.
Absorption, Distribution and ExcretionRarely, absorbed into the blood stream if used as a combination with other ingredients in suppository form. But, Applying cream or ointment form to open wound or skin may lead this drug to absorb and circulate into blood stream.
Cellular LocationsCytoplasm；Extracellular
用途と製造
Use ClassificationCosmetics -> Tonic
関連反応
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化合物ノート
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