Oleuropein aglycon

HCID 56842347

기본 정보

CAS
31773-95-2
표준 SMILES
C/C=C1/[C@H](O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1
InChIKey
BIWKXNFEOZXNLX-BBHIFXBUSA-N
분자식
C19H22O8
평균 분자량
378.4 g/mol
단동위원소 질량
378.13146766

개요

Oleuropein aglycone is a secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a TRPA1 channel agonist, an antioxidant, a neuroprotective agent, an anti-inflammatory agent, a mTOR inhibitor and a plant metabolite. It is a secoiridoid, a methyl ester, a member of pyrans, a member of catechols, a lactol and a diester. It is functionally related to an oleuropein.

이름 및 식별자

우선 이름
Oleuropein aglycon
IUPAC
methyl (4S,5E,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
영어명
OLEUROPEINAGLYCONE
분자식
C19H22O8
분자량
378.37

이름 및 동의어

Oleuropein aglycone31773-95-2Oleuropein aglyconCHEBI:139162DTXSID70953711methyl (2R,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylatemethyl (4s,5e,6r)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4h-pyran-3-carboxylateJVQ6P3R5XVmethyl (2R,3E,4S)-4-(2-(2-(3,4-dihydroxyphenyl)ethoxy)-2-oxoethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylatemethyl (4S,5E,6R)-4-(2-(2-(3,4-dihydroxyphenyl)ethoxy)-2-oxoethyl)-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylateRefChem:928166DTXCID801770913
이름 더 보기
2H-Pyran-4-acetic acid, 3-ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2R,3E,4S)-
OleuropeinaglyconOleuropeine aglyconeOleoeuropein aglyconeOLEUROPEINAGLYCONEOleuropein aglycone - 80%2H-Pyran-4-acetic acid, 3-ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl) ethyl ester, (2R-(2alpha,3E,4beta))-2H-PYRAN-4-ACETIC ACID,3-ETHYLIDENE-3,4-DIHYDRO-2-HYDROXY-5-(METHOXYCARBONYL)-,2-(3,4-DIHYDROXYPHENYL)ETHYL ESTER, (2R,3E,4S)-Methyl (2R,4S,E)-4-(2-(3,4-dihydroxyphenethoxy)-2-oxoethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate

데이터베이스 식별자

CAS
31773-95-2
PubChem CID
56842347
DTXSID
DTXSID70953711
ChEMBL
CHEMBL4471855
ChEBI
CHEBI:139162
Nikkaji
J843.300C

물성

구조 계산 물성

XLogP
1.1
극성 표면적
123 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
8
회전 가능 결합 수
8
무거운 원자 수
27

물리화학적 성질

끓는 점
584.9 · 584.9±50.0 °C(Predicted)
밀도
1.389 · 1.389±0.06 g/cm3(Predicted)
저장 조건
-20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
용해도
아세톤트릴(약간 용해됨), DMSO(약간 용해됨), 에탄올(약간 용해됨, 초음파 처리), 메탄올
물리적 상태
오일-젤
산도 계수 (pKa)
9.7 · 9.70±0.10(Predicted)

안전 및 규제

안전 데이터

신호 어
Danger
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H225

화학 및 산업

응용 분야 · 1건

용도Oleuropein Aglycone is a natural phenol that is abundant in extra virgin olive oil. Studies show that Oleuropein Aglycone could provide protective and therapeutic effects against a number of pathologies including Alzheimer''s disease, as well as obesity, type 2 diabetes, and non-alcoholic hepatitis.

공급사15 곳

成都健腾生物技术有限公司028-85159085 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]

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