기본 정보
- CAS
1116153-15-1- 표준 SMILES
CN1C(=O)[C@@]23Cc4ccc([N+](=O)[O-])cc4N2C(=O)[C@]1(CO)SS3- InChIKey
VRFJINVAZRAFHH-STQMWFEESA-N- 분자식
- C13H11N3O5S2
- 평균 분자량
- 353.4 g/mol
- 단동위원소 질량
- 353.01401281
개요
Glionitrin A is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytotoxic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. It has a role as an antimicrobial agent, an antineoplastic agent and an Aspergillus metabolite. It is an organic disulfide, a C-nitro compound, an organic heterotetracyclic compound and a pyrazinoindole.
이름 및 식별자
- 우선 이름
- (3S,10aS)-2,3-Dihydro-3-(hydroxymethyl)-2-methyl-7-nitro-10H-3,10a-epidithiopyrazino(1,2-a)indole-1,4-dione
- IUPAC
- (1S,11S)-11-(hydroxymethyl)-15-methyl-6-nitro-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6-triene-10,14-dione
- 영어명
- glionitrin A
- 분자식
- C13H11N3O5S2
- 분자량
- 353.37
이름 및 동의어
Glionitrin ACHEBI:65967DTXSID0010455321116153-15-1RefChem:906055DTXCID701527456(3S,10aS)-2,3-Dihydro-3-(hydroxymethyl)-2-methyl-7-nitro-10H-3,10a-epidithiopyrazino(1,2-a)indole-1,4-dione(3S,10aS)-3-(hydroxymethyl)-2-methyl-7-nitro-2,3-dihydro-10H-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dioneSCHEMBL192751722755323-35-2(1S,11S)-11-(hydroxymethyl)-15-methyl-6-nitro-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6-triene-10,14-dione10H-3,10a-Epidithiopyrazino[1,2-a]indole-1,4-dione, 2,3-dihydro-3-(hydroxymethyl)-2-methyl-7-nitro-, (3S,10aS)-
데이터베이스 식별자
- CAS
1116153-15-1- PubChem CID
- 25243252
- DTXSID
DTXSID001045532- ChEMBL
CHEMBL550491- ChEBI
CHEBI:65967- Nikkaji
- J2.939.297H
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 157 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 613
물리화학적 성질
- 녹는점
- 181 · 181-182 °C
- 끓는 점
- 711.4 · 711.4±60.0 °C(Predicted)
- 밀도
- 1.83 · 1.83±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.03 · 13.03±0.10(Predicted)
화학 및 산업
공급사3 곳
常州市华阳科技有限公司+8615250961469 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
추가 설명
정의ChEBI: A pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytotoxic activity against four huma cancer cell lines: HCT-116, A549, AGS, and DU145.
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