기본 정보
- CAS
17617-45-7- 표준 SMILES
C=C(C)[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
PIMZUZSSNYHVCU-YKWPQBAZSA-N- 분자식
- C15H16O6
- 평균 분자량
- 292.28 g/mol
- 단동위원소 질량
- 292.09468823
개요
Picrotoxinin is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a serotonergic antagonist, a GABA antagonist and a plant metabolite. It is a picrotoxane sesquiterpenoid, a tertiary alcohol, an epoxide, a gamma-lactone and an organic heteropentacyclic compound.
이름 및 식별자
- 우선 이름
- Picrotoxinin
- IUPAC
- (1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
- 영어명
- PICROTOXININ
- 분자식
- C15H16O6
- 분자량
- 292.28
이름 및 동의어
picrotoxinin17617-45-7(-)-PicrotoxininPicrotoxinine9K011NUF0RDTXSID3074311CHEBI:8206NSC-129537(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo(6.4.1.19,12.03,5.05,13)tetradecane-6,11-dioneRefChem:174202DTXCID6035603
이름 더 보기
Picrotoxinin-RMPicrotoxinin CRSPICROTOXININ USP/EP/BPPicrotoxinin (Standard)Yellowmouth Dutchmanspipe Root6a-beta,8as*,8b-beta,9r*))-6-betaahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-,(1ar-(1a-alpha,2a-beta,3-bet
(1aR-(1a alpha,2a beta,3 beta,6 beta,6a beta,8aS*,8b beta,9R*))-hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-3,6-methano-8H-1,5,7-trioxa cyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione(1S,3S,5R,9S,12R,13S,14S)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo(6.4.1.19,12.03,5.05,13)tetradecane-6,11-dione634-009-1CHEMBL47244(1aR-(1aalpha,2abeta,3beta,6beta,6abeta,8aS*,8bbeta,9R*))-Hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-3,6-methano-8H-1,5,7-trioxa cyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione(5S,8S,12S,1R,3R,9R,13R,14R)-1-hydroxy-13-methyl-14-(1-methylvinyl)-4,7,10-tri oxapentacyclo[6.4.1.1<9,12>.0<3,5>.0<5,13>]tetradecane-6,11-dione3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 85.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 642
실험 및 물리화학적 성질
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
Human DrugsPharmaceuticals
Collision Cross Section
157.29 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
168.7 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 203 · 203-205°C
- 끓는 점
- 354.22 °C · 354.22°C (rough estimate)
- 밀도
- 1.2207 · 1.2207 (rough estimate)
- 굴절률
- 1.4359 · 1.4359 (estimate)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 13.18 · 13.18±0.60(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- 주요 응용
- 의약품(소분자)
- InChI
- 1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8+,9-,10-,13-,14-,15+/m1/s1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 2 (100%)
안전 데이터
- wgk
- 3
- rtecs
- PC5150000
- ridadr
- 3172
- 독성
- LD50 i.p. in mice: 3 mg/kg (Jarboe)
- risk_code
- 25-28
- hazard_code
- T+
- safety_code
- 13-20-45-36/37-28
- 포장분류
- I
- 위험 등급
- 6.1(a)
- Hazard Classifications
- Acute Tox. 2 Oral
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationDrugs that bind to but do not activate GABA-A RECEPTORS thereby blocking the actions of endogenous or exogenous GABA-A RECEPTOR AGONISTS.
용도 및 제조
Use ClassificationPharmaceuticals
공급사32 곳
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
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