기본 정보
- CAS
88082-60-4- 표준 SMILES
Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2- InChIKey
BYSRPHRKESMCPO-LQNPQWRQSA-N- 분자식
- C45H36O18
- 평균 분자량
- 864.8 g/mol
- 단동위원소 질량
- 864.1901643
개요
Cinnamtannin B-1 is a proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.
이름 및 식별자
- 우선 이름
- Cinnamtannin B1
- IUPAC
- (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
- 영어명
- Cinnamtannin B-1
- 분자식
- C45H36O18
- 분자량
- 864.76
이름 및 동의어
Cinnamtannin B1cinnamtannin B-188082-60-4CHEBI:69304DTXSID601030258(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol8,14-Methano-2H,14H-1-benzopyrano(7,8-d)(1,3)benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl)-3,4-dihydro-, (2R,3R,4S,8S,14R,15R)-RefChem:32520DTXCID8015153578,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]-3,4-dihydro-, (2R,3R,4S,8S,14R,15R)-Cinnamtannin B1 (constituent of cinnamomum verum bark)
이름 더 보기
LDN0022358Cinnamtannin B1 (15 mg)
Cinnamtannin B1 (constituent of cinnamomum cassia bark)H1059K9GINLDN 0022358LDN-0022358Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechinC45H36O18CinnamtanninB-1UFK
데이터베이스 식별자
- CAS
88082-60-4- PubChem CID
- 475277
- DTXSID
DTXSID601030258- ChEMBL
CHEMBL540956- ChEBI
CHEBI:69304- Nikkaji
- J1.348.198I
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 320 Ų
- 수소 결합 공여자 수
- 14
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 63
- 형식 전하
- 0
- 복잡도
- 1,610
물리화학적 성질
- 녹는점
- 203 · 203-206 °C (decomp)
- 밀도
- 1.789 · 1.789±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO:Water (1:1): Soluble; Ethanol: Soluble; Methanol: Soluble
- 물리적 상태
- 갈색 고체.
- 산도 계수 (pKa)
- 8.76 · 8.76±0.70(Predicted)
- 색상
- 갈색
화학 및 산업
약리 정보
Cellular LocationsMembrane
응용 분야
용도Cinnamtannin B-1 is a potent antioxidant and Cox-2 inhibitor.
공급사36 곳
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