기본 정보
- CAS
21416-53-5- 표준 SMILES
CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C- InChIKey
RYEFFICCPKWYML-QCGISDTRSA-N- 분자식
- C15H18O7
- 평균 분자량
- 310.3 g/mol
- 단동위원소 질량
- 310.10525291
개요
Picrotin is an organic heteropentacyclic compound that is picrotoxinin in which the olefinic double bond has undergone addition of water to give the corresponding tertiary alcohol. It is the less toxic component of picrotoxin, lacking GABA activity. It has a role as a plant metabolite. It is a picrotoxane sesquiterpenoid, a diol, a tertiary alcohol, an epoxide, a gamma-lactone and an organic heteropentacyclic compound. It is functionally related to a picrotoxinin.
이름 및 식별자
- 우선 이름
- Picrotin
- IUPAC
- (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
- 영어명
- PICROTIN
- 분자식
- C15H18O7
- 분자량
- 310.3
이름 및 동의어
picrotin21416-53-5U06Z6QD7N2CHEBI:8205DTXSID80274161NSC-129536(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo(6.4.1.19,12.03,5.05,13)tetradecane-6,11-dioneRefChem:174200DTXCID5025605(1S,3S,5R,9S,12R,13S,14R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo(6.4.1.19,12.03,5.05,13)tetradecane-6,11-dioneMFCD00868514
이름 더 보기
Picrotin CRSPicrotin, 10 mM in DMSO(1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-Hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-(1aR,8aS,9S)-1aβ,2,2a,6,6aα,8b-Hexahydro-2aα-hydroxy-9-(1-hydroxy-1-methylethyl)-8bα-methyl-3α,6α-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione
물성
구조 계산 물성
- XLogP
- -0.8
- 극성 표면적
- 106 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 644
실험 및 물리화학적 성질
Collision Cross Section
173.7 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
157.6 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 256 · 256-258°C
- 끓는 점
- 595.8 · 595.8±50.0 °C(Predicted)
- 밀도
- 1.59 · 1.59
- 저장 조건
- 2 · 2-8°C
- 용해도
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2)(1:9): 0.1 mg/ml
- 산도 계수 (pKa)
- 13.28 · 13.28±0.60(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- EPA
- Picrotin (21416-53-5)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- rtecs
- TJ8800000
- 독성
- LD50 i.p. in mice: 135 mg/kg (Jarboe)
화학 및 산업
응용 분야
개요Picrotin is a natural picrotoxane that antagonizes glycine receptors (GlyRs; IC50s = 57 and 117 μM for α1 and α2 homodimeric GlyRs, respectively). It also inhibits α3 homodimeric GlyRs. Picrotin is inactive in inhibiting γ-aminobutyric acid (GABA) type A and type C receptors. Picrotin occurs in the natural plant-derived poison picrotoxin , equimolar with picrotoxinin.
용도GABAa receptor antagonist
공급사32 곳
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佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
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南京世洲生物科技有限公司13675144456 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司
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