기본 정보
- CAS
28371-16-6- 표준 SMILES
O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21- InChIKey
AFHJQYHRLPMKHU-WEZNYRQKSA-N- 분자식
- C21H22O9
- 평균 분자량
- 418.4 g/mol
- 단동위원소 질량
- 418.12638228
개요
Aloin B is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of phenols, a cyclic ketone and a member of anthracenes.
이름 및 식별자
- 우선 이름
- Aloin B
- IUPAC
- (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
- 영어명
- Aloin B
- 분자식
- C21H22O9
- 분자량
- 418.4
이름 및 동의어
Aloin B28371-16-6Isobarbaloin69VIB0J2WKCHEBI:74131DTXSID70904581(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one(1S)-1,5-anhydro-1-[(9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-10H-anthracen-9-one(1S)-1,5-anhydro-1-((9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl)-D-glucitolRefChem:27242DTXCID901333710
이름 더 보기
ALOIN B(P)Aloin B-RMBarbaloin BAloin B, >99%Aloin B (10 mg)Aloin B (Aloin-BAloin B (Standard)
(R)-1,8-dihydroxy-3-(hydroxymethyl)-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)anthracen-9(10H)-oneSCHEMBL181616CHEMBL3617994(10R)-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-10-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-9,10-DIHYDROANTHRACEN-9-ONEAloin-B;Isobarbaloin(10R)-10-.BETA.-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9(10H)-ANTHRACENONE5133-19-7UNII-69VIB0J2WK
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 168 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 630
물리화학적 성질
- 녹는점
- 147 · 147~148℃
- 끓는 점
- 752.6 · 752.6±60.0 °C(Predicted)
- 밀도
- 1.647 · 1.647±0.06 g/cm3 (20 ºC 760 Torr)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 0.25 mg/ml; PBS (pH 7.2): 0.5 mg/ml
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 7.12 · 7.12±0.40(Predicted)
- 색상
- Light yellow to yellow
- 주요 응용
- (제약용 소분자)
- InChIKey
- AFHJQYHRLPMKHU-GQMFJIQQNA-N
- SMILES
- O[C@@H]1[C@H]([C@H](O)[C@@H](CO)O[C@@]1([H])[C@]1([H])C2=CC=CC(O)=C2C(=O)C2C(=CC(CO)=CC1=2)O)O |&1:1,2,3,5,9,11,r|
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
유해성 정보
Regulatory InformationChemical: 9(10H)-Anthracenone, 10-.beta.-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (R)-
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (100%)
안전 데이터
- wgk
- WGK 3
- HS 번호
- 29389090
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationAgents that are used to stimulate evacuation of the bowels.
공급사100 곳
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…