기본 정보
- 표준 SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1- InChIKey
LSHVYAFMTMFKBA-TZIWHRDSSA-N- 분자식
- C22H18O10
- 평균 분자량
- 442.4 g/mol
- 단동위원소 질량
- 442.08999678
개요
(-)-epicatechin-3-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. A natural product found in Parapiptadenia rigida. It has a role as a metabolite, an EC 3.2.1.1 (alpha-amylase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a catechin, a polyphenol and a gallate ester. It is functionally related to a gallic acid and a (-)-epicatechin.
이름 및 식별자
- 우선 이름
- Epicatechin Gallate
- IUPAC
- [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
이름 및 동의어
Epicatechin gallate92587OVD8ZEpicatechin-3-galloyl esterDTXSID70925231NSC-636594RefChem:590910DTXCID101354061863-03-6(-)-Epicatechin gallate1257-08-5(-)-epicatechingallate(-)-Epicatechin-3-O-gallate
이름 더 보기
(-)-Epicatechin-3-gallateL-Epicatechin gallateepicatechin monogallateTeatanninECG(-)-Epicatechin 3-O-gallateEpicatechol, gallate3-O-Galloylepicatechin
데이터베이스 식별자
- CAS
1257-08-5- PubChem CID
- 107905
- DTXSID
DTXSID70925231- ChEMBL
CHEMBL36327- ChEBI
CHEBI:70255- UNII
- 92587OVD8Z
- EC Number
- 603-088-4
- Nikkaji
- J277.682K
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 177 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 649
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavans, Flavanols and Leucoanthocyanidins [PK1202]
Melting Point257 - 258 °C
Physical DescriptionSolid
Collision Cross Section202.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.
Warning
H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (60%)
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity.
Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).
Cellular LocationsMembrane
관련 반응
1건
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