Ombuin
기본 정보
- CAS
529-40-8- 표준 SMILES
COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1- InChIKey
BWORNNDZQGOKBY-UHFFFAOYSA-N- 분자식
- C17H14O7
- 평균 분자량
- 330.29 g/mol
- 단동위원소 질량
- 330.07395278
개요
Ombuin is a dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4' are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a dimethoxyflavone, a trihydroxyflavone and a member of flavonols. It is functionally related to a quercetin. It is a conjugate acid of a 7,4'-O-dimethylquercetin 3-olate.
이름 및 식별자
- 우선 이름
- Ombuin
- IUPAC
- 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
- 영어명
- 4',7-Dimethoxy-3,3',5-trihydroxyflavone
- 분자식
- C17H14O7
- 분자량
- 330.29
이름 및 동의어
Ombuin529-40-84',7-Dimethoxy-3,3',5-trihydroxyflavone7,4'-Di-O-methylquercetin4',7-DimethylquercetinZ3K3F0YR3Wquercetin 7,4'-dimethyl etherQuercetin 4',7-dimethyl ether3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one3,5,3'-Trihydroxy-7,4'-dimethoxyflavoneNSC-6759524H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-
이름 더 보기
Aids071739Aids-071739Ombuin, 10 mM in DMSO7,4’-di-o-methylquercetinQUERCETIN-7,4'-DIMETHYL ETHER3,3',5-Trihydroxy-4',7-dimethoxyflavone4’,7-dimethoxy-3,3’,5-trihydroxy-flavon
CHEBI:674933,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-oneRefChem:1093885OMBUINE3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-oneCHEMBL75589FLAVONE, 4',7-DIMETHOXY-3,3',5-TRIHYDROXY-3,5-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chromen-4-one
데이터베이스 식별자
- CAS
529-40-8- PubChem CID
- 5320287
- DTXSID
DTXSID00200942- ChEMBL
CHEMBL75589- ChEBI
CHEBI:67493- UNII
- Z3K3F0YR3W
- Nikkaji
- J832J
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 105 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 517
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
물리화학적 성질
- 녹는점
- 229 · 229-230 °C
- 끓는 점
- 593.7 · 593.7±50.0 °C(Predicted)
- 밀도
- 1.507 · 1.507±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- Chloroform: Slightly SolubleDMSO: SolubleMethanol: Slightly Soluble
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 6.15 · 6.15±0.40(Predicted)
- 색상
- White to yellow
- InChI
- InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3
- InChIKey
- BWORNNDZQGOKBY-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(OC)C(O)=C2)OC2=CC(OC)=CC(O)=C2C(=O)C=1O
화학 및 산업
응용 분야
용도Ombuin is a synthetic flavonoid which displays activity as a potent mycobacterium tuberculosis inhibitor.
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