Epigallocatechin 3-O-(3-O-methyl)gallate
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기본 정보
- CAS
83104-87-4- 표준 SMILES
COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O- InChIKey
WVRDOLPMKOCJRJ-DENIHFKCSA-N- 분자식
- C23H20O11
- 평균 분자량
- 472.4 g/mol
- 단동위원소 질량
- 472.10056145
개요
(-)-Epigallocatechin 3-(3-methyl-gallate) is a catechin.
이름 및 식별자
- 우선 이름
- Epigallocatechin 3-O-(3-O-methyl)gallate
- IUPAC
- [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
- 영어명
- (-)-EGCG-3''-O-ME
- 분자식
- C23H20O11
- 분자량
- 472.4
이름 및 동의어
83104-87-4Epigallocatechin 3-O-(3-O-methyl)gallateEgcg3''meO97U9TPY8V(-)-Epigallocatechin 3-O-(3-O-methylgallate)(-)-Epigallocatechin-3-O-(3'-O-methyl)-gallateDTXSID501273994Benzoic acid, 3,4-dihydroxy-5-methoxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl esterBenzoic acid, 3,4-dihydroxy-5-methoxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-cis)-RefChem:1084144DTXCID801704556(-)-EGCG-3''-O-Me
이름 더 보기
(-)-EGCG-3-O-ME(-)-EPIGALLOCATECHIN 3-(3''-O-METHYL)GALLATE(-)-Epigallocatechin 3-(3''-O-Methly) gallate(-)-Epigallocatechin-3-(3''''-O-methyl) gallate(-)-Epigallocatechin-3-(3''''-O-methyl) gallate, 10 mM in DMSO(-)-Epigallocatechin 3-(3''-O-Methyl)gallate 〔(-)-EGCg-3''-O-Me〕(-)-Epigallocatechin 3-(3''-O-Methyl)gallate (natural) 〔(-)-EGCg-3''-O-Me〕3,4-Dihydroxy-5-methoxybenzoic acid (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
(-)-Epigallocatechin-3-(3''-O-methyl) gallateEpigallocatechin 3-O-(3-O-methylgallate)CHEMBL562716[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate(-)-Epigallocatechin 3-(3-methyl-gallate)UNII-O97U9TPY8VEpigallocatechin 3-O-(3-O-Methyl)-Gallate(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate
물성
구조 계산 물성보충 중
- XLogP
- 2.6
- 극성 표면적
- 186 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 694
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavans, Flavanols and Leucoanthocyanidins [PK1202]
물리화학적 성질
- 녹는점
- 221 · 221-223℃(DEC.)
- 끓는 점
- 856.1 · 856.1±65.0 °C(Predicted)
- 밀도
- 1.77 · 1.77
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 7.92 · 7.92±0.25(Predicted)
- 색상
- Off-white to pink
화학 및 산업
약리 정보
Cellular LocationsMembrane
응용 분야
용도(-)-EGCG-3''''-O-Me can be used to prepare anti-coronavirus drugs. This compound can also be used to determine the mechanisms of ameliorating effect of green tea polyphenols on diabetic neuropathy based on diacylglycerol kinase a.
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