기본 정보
- CAS
25390-16-3- 표준 SMILES
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H]2O[C@]24[C@@H]3CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]42O)[C@H]1OC(C)=O- InChIKey
BTRWTSHCXGFFFL-NNYOWCKQSA-N- 분자식
- C32H46O10
- 평균 분자량
- 590.7 g/mol
- 단동위원소 질량
- 590.30909766
개요
Tanghinin is a cardenolide glycoside that is tanghinigenin attached to a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl residue at position 3 via a glycosidc linkage. Isolated from Cerbera manghas, it exhibits cytotoxic activities against oral human epidermoid carcinoma (KB), human breast cancer cell (BC) and human small cells lung cancer. It has a role as a metabolite and an antineoplastic agent. It is a tertiary alcohol, an epoxide, a cardenolide glycoside, an acetate ester and a monosaccharide derivative. It is functionally related to a tanghinigenin.
이름 및 식별자
- 우선 이름
- Tanghinin
- IUPAC
- [(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
- 현지명
- 탄기닌
- 영어명
- tanghinin
- 분자식
- C32H46O10
- 분자량
- 590.7
이름 및 동의어
Tanghinin25390-16-3358J7D3ZXICHEBI:66192Tanghinigenin 3-((2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)[(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate((2R,3S,4R,5S,6S)-5-hydroxy-2-(((1R,3S,5S,7S,10S,11R,14R,15R,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo(9.7.0.01,3.05,10.014,18)octadecan-7-yl)oxy)-4-methoxy-6-methyloxan-3-yl) acetateRefChem:187386Tanghinigenin + acetyl-thevetoseUNII-358J7D3ZXIBRN 0073602Tanghinigenin + acetyl-thevetose [German]
이름 더 보기
탄기닌3-[(2-O-Acetyl-6-deoxy-3-O-methyl-a-L-glucopyranosyl)oxy]3β-[(2-O-Acetyl-3-O-methyl-6-deoxy-α-L-glucopyranosyl)oxy]-7β,8-epoxy-14-hydroxy-5β-card-20(22)-enolide3β-[(2-O-Acetyl-3-O-methyl-6-deoxy-α-L-glucopyranosyl)oxy]-7β,8-epoxy-14-hydroxy-5β,14β-card-20(22)-enolide
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 133 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 1,170
물리화학적 성질
- 녹는점
- 128 · 128-131°
- 끓는 점
- 723.1 · 723.1±60.0 °C(Predicted)
- 밀도
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.06 · 13.06±0.70(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- 독성
- LD50 i.v. in cats: 0.4 mg/kg (Chen, Henderson)
화학 및 산업
공급사2 곳
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMAALDRICH—
추가 설명
정의ChEBI: A cardenolide glycoside that is tanghinigenin attached to a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl residue at position 3 via a glycosidc linkage. Isolated from Ce bera manghas, it exhibits cytotoxic activities against oral human epidermoid carcinoma (KB), human breast cancer cell (BC) and human small cells lung cancer.
관련 반응
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