기본 정보
- CAS
11079-53-1- 표준 SMILES
CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C1(C(=O)C(C)C)C(=O)C(CC=C(C)C)=C2O- InChIKey
KGSZHKRKHXOAMG-UHFFFAOYSA-N- 분자식
- C35H52O4
- 평균 분자량
- 536.8 g/mol
- 단동위원소 질량
- 536.38656014
이름 및 식별자
- 우선 이름
- Acurea
- IUPAC
- 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
- 영어명
- HYPERFORIN
- 분자식
- C35H52O4
- 분자량
- 536.78
이름 및 동의어
AcureaRefChem:1076155tetrahydrohyperforinSCHEMBL8168239KGSZHKRKHXOAMG-UHFFFAOYSA-NDB-050097Q27461275HYPERFORINHYPERFORIN MIXHYPERFORIN MIX(P)HYPERFORIN USP/EP/BPHyperforin (solution in Ethanol)
이름 더 보기
Hyperforin - solution in methanolBicyclo[3.3.1]non-3-ene-2,9-dione, 4-hydroxy-6-Hyperforin dicyclohexylammonium salt, active constituent of St. John#39s wortmethyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-,(1R,5S,6R,7S)-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
데이터베이스 식별자
- CAS
11079-53-1- PubChem CID
- 3662
물성
구조 계산 물성
- XLogP
- 9.6
- 극성 표면적
- 71.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 39
- 형식 전하
- 0
- 복잡도
- 1,140
실험 및 물리화학적 성질
Melting Point79 - 80 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 79 · 79–80 °C (174–176 °F)
- 끓는 점
- 616.8 · 616.8±55.0 °C(Predicted)
- 밀도
- 1.01 · 1.010±0.06 g/cm3 (20 ºC 760 Torr)
- 인화점
- 9.7 °C · 9.7 °C - closed cup
- 저장 조건
- -20 °C · -20°C
- 물리적 상태
- solution
- 산도 계수 (pKa)
- 4.8 · 4.8 (50% aq ethanol)
- InChIKey
- IWBJJCOKGLUQIZ-HQKKAZOISA-N
- SMILES
- CC(C)C(=O)[C@@]12C(O)=C(C\C=C(\C)C)C(=O)[C@@](C\C=C(/C)C)(C[C@H](C\C=C(\C)C)[C@@]1(C)CC\C=C(\C)C)C2=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- ridadr
- UN1230 - class 3 - PG 2 - Methanol
- HS 번호
- 29144000
- risk_code
- 11-23/24/25-39/23/24/25
- hazard_code
- F,T
- safety_code
- 7-16-36/37-45
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
- 스토리지 클래스
- 3 - Flammable liquids
- 유해 물질 데이터
- 11079-53-1(Hazardous Substances Data)
화학 및 산업
약리 정보
Cellular LocationsExtracellular
응용 분야
용도St. John’s wort is a widely consumed herbal preparation which has been claimed to have a number of medicinal properties. It contains a number of known lipid signalling mediators, including chlorogenic acid, hypericin, hyperforin, and I3,II8-biapigenin. Hyperforin exhibits two activities which may alter the action of other concurrent medications. It inhibits the activity of several CYP450 enzymes, with CYP2D6 being the most sensitive with an IC50 of about 10 μg/ml. Hyperforin is also a ligand for the steroid X receptor (SXR). Since one activity of this receptor is the induction of CYP450 expression, the exact nature of hyperforin’s drug-drug interactions must be evaluated on a case-by-case basis. However, these interactions certainly complicate its use as a human therapeutic.[Cayman Chemical]
일반 설명Hyperforin is a phloroglucinol component of St. John′s wort and a pregnane X receptor ligand.
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