하이퍼포린.DCHA
Hyperforin dicyclohexylammonium salt
기본 정보
- CAS
238074-03-8- 표준 SMILES
C1CCC(NC2CCCCC2)CC1.CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2O- InChIKey
KJVNMVCMFQAPDM-DNSWOBEMSA-N- 분자식
- C47H75NO4
- 평균 분자량
- 718.1 g/mol
- 단동위원소 질량
- 717.56960987
개요
See also: hyperforine dicyclohexylamine salt (annotation moved to).
이름 및 식별자
- 우선 이름
- Hyperforin dicyclohexylammonium salt
- IUPAC
- N-cyclohexylcyclohexanamine;(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
- 현지명
- 하이퍼포린.DCHA
- 영어명
- Hyperforin . DCHA
- 분자식
- C35H52O4.C12H23N
- 분자량
- 718.1
이름 및 동의어
238074-03-8hyperforin dicyclohexylammonium saltHyperforin-DCHAHyperforin . DCHAHyperforin (dicyclohexylammonium) saltHyperforin (dicyclohexylammonium salt)DTXSID30677360HY-116330AN-cyclohexylcyclohexanamine;(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione(1R,5S,6R,7S)-4-Hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione dicyclohexylamineHyp-DCHAHyperforin DCHA
이름 더 보기
하이퍼포린.DCHAC47H75NO4Hyperforin (dicylcohexylammonium) saltHyperforin dicyclohexylammonium salt (Standard)Hyperforin (stable Dicyclohexylammonium salt)-RMHyperforin / AdhyperforinDicyclohexylammonium salt (4:1)Hyperforin (dicyclohexylammonium) salt analytical standard(1R,5R,6R,7S)-2-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-2-ene-4,9-dione
(1R,5R,7S,8R)-4-Hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione--N-cyclohexylcyclohexanamine (1/1)Bicyclo[3.3.1]non-3-ene-2,9-dione,4-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-pentenyl)-, (1R,5S,6R,7S)-hyperforin dicyclohexylammoniumMFCD04000098Hyperforin (stable Dicyclohexylammonium salt)orb1220198orb1707201orb3139921
데이터베이스 식별자
- CAS
238074-03-8- PubChem CID
- 46926346
- DTXSID
DTXSID30677360- ChEMBL
CHEMBL6195772
물성
구조 계산 물성
- 극성 표면적
- 83.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 52
- 형식 전하
- 0
- 복잡도
- 1,260
물리화학적 성질
- 저장 조건
- -20 °C · -20°C
- 용해도
- 10 mg/mL · DMSO: ≥10mg/mL
- 물리적 상태
- 가루
- 색상
- 흰색에서 황백색까지
- InChIKey
- ZUYCAROZOLUHJY-DNSWOBEMSA-N
- SMILES
- C1CCC(CC1)NC2CCCCC2.CC(C)C(=O)[C@@]34C(O)=C(C\C=C(\C)C)C(=O)[C@@](C\C=C(\C)C)(C[C@H](C\C=C(/C)C)[C@@]3(C)CC\C=C(\C)C)C4=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- ridadr
- UN 1759 8 / PGIII
- risk_code
- 22-34-50/53
- hazard_code
- C,N
- safety_code
- 26-36/37/39-45-60-61
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
응용 분야
개요Hyperforin is a natural activator of the steroid X receptor (active at 0.1 to 0.5 μg/ml) and inhibitor of several cytochrome P450 (CYP) isoforms (IC50 = 10 μg/ml for CYP2D6). It can also inhibit microsomal prostaglandin E2 synthase-1 (mPGES-1; IC50 = 1 μM), 5-lipoxygenase activating protein, and sirtuins.
일반 설명This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG
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