다이진
Daidzin
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기본 정보
- CAS
552-66-9- 표준 SMILES
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12- InChIKey
KYQZWONCHDNPDP-QNDFHXLGSA-N- 분자식
- C21H20O9
- 평균 분자량
- 416.4 g/mol
- 단동위원소 질량
- 416.11073222
개요
Daidzein 7-O-beta-D-glucoside is a glycosyloxyisoflavone that is daidzein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic). It has a role as a plant metabolite. It is a 7-hydroxyisoflavones 7-O-beta-D-glucoside, a hydroxyisoflavone and a monosaccharide derivative. It is functionally related to a daidzein.
이름 및 식별자
- 우선 이름
- Daidzin
- IUPAC
- 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
- 현지명
- 다이진
- 영어명
- Daidzin
- 분자식
- C21H20O9
- 분자량
- 416.38
이름 및 동의어
Daidzin552-66-9DaidzosideDaidzein 7-O-glucosideDaidzein 7-glucosideDaidzein-7-glucosidedaidzein 7-O-beta-D-glucoside4R2X91A5M53-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneCHEBI:422023-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one
이름 더 보기
다이진dadzinDaidziNPI 031DDaidzin>Daidzin-RMDAIDZIN(RG)DAIDZIN(SH)Daidzin(AS)
7-O-glucosyl-4'-hydroxyisoflavone3-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4H-chromen-4-one3-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-oneRefChem:34445611-245-3MFCD000174667-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one3-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
물성
구조 계산 물성보충 중
- XLogP
- 0.7
- 극성 표면적
- 146 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 644
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]
LogP0.32
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point233 - 235 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 234 · 234-236°C
- 끓는 점
- 727.6 · 727.6±60.0 °C(Predicted)
- 밀도
- 1.572 · 1.572±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 용해도
- DMSO(약간, 초음파 처리), 메탄올(약간, 가열)에 용해됨
- 산도 계수 (pKa)
- 9.65 · 9.65±0.30(Predicted)
- 물리적 상태
- Solid
- 색상
- 흰색에서 황백색까지
- BRN
- 59741 · 59741
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
안전 데이터
- wgk
- 3
- rtecs
- DJ3094000
- 독성
- mouse,LD50,intraperitoneal,> 2gm/kg (2000mg/kg),Pharmaceutical Chemistry Journal Vol. 13, Pg. 51, 1979.
- HS 번호
- 29389090
- safety_code
- 24/25
- F 고인화성물질
- 10
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances interfering with the metabolism of ethyl alcohol, causing unpleasant side effects thought to discourage the drinking of alcoholic beverages. Alcohol deterrents are used in the treatment of alcoholism.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Cellular LocationsCytoplasm
응용 분야
용도A metabolite of isoflavone derivatives. A derivative of Daidzin. Inhibitor.
일반 설명Daidzin is a plant isoflavone glycoside and a potent inhibitor of human mitochondrial aldehyde dehydrogenase (ALDH-I).
관련 반응
9건
화합물 노트
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