기본 정보
- CAS
481-72-1- 표준 SMILES
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21- InChIKey
YDQWDHRMZQUTBA-UHFFFAOYSA-N- 분자식
- C15H10O5
- 평균 분자량
- 270.24 g/mol
- 단동위원소 질량
- 270.05282342
개요
Aloe emodin is a dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. It has a role as an antineoplastic agent and a plant metabolite. It is an aromatic primary alcohol and a dihydroxyanthraquinone. It is functionally related to a chrysazin.
이름 및 식별자
- 우선 이름
- Aloe emodin
- IUPAC
- 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
- 현지명
- 알로에 에모딘
- 영어명
- Aloe emodin
- 분자식
- C15H10O5
- 분자량
- 270.24
이름 및 동의어
Aloe-emodinAloe emodin481-72-1AloeemodinRhabarberone3-Hydroxymethylchrysazine1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione3-Hydroxymethylchrysazin1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione1,8-Dihydroxy-3-hydroxymethylanthraquinoneDTXSID2030695
이름 더 보기
알로에 에모딘RHADiacerein IMpurity BDiacerein impurity B CRSC:C&B63NSC 38628Aloe-eModol
C8IYT9CR7CNSC-38628CHEBI:2607DTXCID0010695RefChem:27157207-571-7Aloe-emodine9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-
데이터베이스 식별자
- CAS
481-72-1- PubChem CID
- 10207
- DTXSID
DTXSID2030695- ChEMBL
CHEMBL40275
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 94.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 420
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Aromatic polyketides [PK13] -> Anthracenes and phenanthrenes [PK1304]
LogP3.18
Melting Point221 - 223 °C
Physical DescriptionSolid
Collision Cross Section157.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2030695]
물리화학적 성질
- 녹는점
- 223 · 223-224°C
- 끓는 점
- 373.35 °C · 373.35°C (rough estimate)
- 밀도
- 1.328 · 1.3280 (rough estimate)
- 굴절률
- 1.5 · 1.5000 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 6.3 · 6.30±0.20(Predicted)
- 색상
- 주황색에서 진한 주황색까지
- 생물학적 소스
- synthetic
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (95.7%): 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 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationChemical: 9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)
독성 정보
Carcinogen Classification
Aloe Vera
TR-553: Photocarcinogenesis Study of Aloe Vera [CASRN 481-72-1 (Aloe-emodin)] in SKH-1 Mice (Simulated Solar Light and Topical Application Study) (2010 )
02/27/08
These experiments investigated the potential of topical application of creams containing extracts of Aloe barbadensis Miller plant (aloe gel, whole leaf, or decolorized whole leaf) or aloe-emodin to alter the photocarcinogenic activity of filtered xenon arc simulated solar light (SSL) in male and female SKH-1 hairless mice. Data on skin lesions were collected both on digital images during the in-life phase and by histopathologic evaluation at necropsy. No effects of creams upon SSL-induced skin lesions were identified from data collected during the in-life phase.
안전 데이터
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
응용 분야
용도Shows significant inhibitory activity against the P-388 leukemia in mice when administered as a suspension in acetone-Tween 80. Has a specific in vitro and in vivo antineuroectodermal tumor activity. Cathartic.
일반 설명Diacerein is known to be a suitable drug to treat osteoarthritis and prevent vascular diseases. It is a semi-synthetic anthraquinone derivative which acts by inhibiting the production of interleukin-1 and secretion of metalloproteases.
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
관련 반응
3건
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