에스쿨린
Esculin
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기본 정보
- CAS
531-75-9- 표준 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- 분자식
- C15H16O9
- 평균 분자량
- 340.28 g/mol
- 단동위원소 질량
- 340.07943208
이름 및 식별자
- 우선 이름
- Esculin
- IUPAC
- 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
- 현지명
- 에스쿨린
- 영어명
- Esculin
- 분자식
- C15H16O9
- 분자량
- 340.28
이름 및 동의어
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
이름 더 보기
에스쿨린EsculineEscosylBICOLOINAESCULINPOLYDROMBicolorinCrataeginPolychromvitaminc2
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
데이터베이스 식별자
- 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
물성
구조 계산 물성보충 중
- XLogP
- -0.6
- 극성 표면적
- 146 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 495
실험 및 물리화학적 성질
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]
물리화학적 성질
- 녹는점
- 203 °C · 203 °C
- 끓는 점
- 396.1 °C · 396.1°C (rough estimate)
- 밀도
- 0.791 g/mL · 0.791 g/mL at 20 °C
- 증기압
- 0 Pa · 0Pa at 25℃
- 굴절률
- -79 ° · -79 ° (C=2.4, 50% Dioxane)
- 인화점
- 15 °C · 15 °C
- 저장 조건
- 2 · 2-8°C
- 용해도
- 50 mg/mL · 메탄올: 50mg/mL 뜨겁고 투명하거나 아주 희미하게 탁한 황록색 형광색.
- 산도 계수 (pKa)
- 7 · 7.00±0.20(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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
규제 정보
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
화학 및 산업
약리 정보
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
용도 및 제조
Use ClassificationCosmetics -> Tonic
관련 반응
6건
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