이소바찰코네

Isobavachalcone

HCID 5281255CAS 20784-50-3

기본 정보

표준 SMILES: CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: DUWPGRAKHMEPCM-IZZDOVSWSA-N
분자식: C20H20O4
평균 분자량: 324.4 g/mol
단동위원소 질량: 324.13615912

개요

Isobavachalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'. It has a role as a metabolite, an antibacterial agent and a platelet aggregation inhibitor. It is a member of chalcones and a polyphenol. It is functionally related to a trans-chalcone.

이름 및 식별자

우선 이름: Isobavachalcone
IUPAC: (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
현지명: 이소바찰코네
영어명: ISOBAVACHALCONE
분자식: C20H20O4
분자량: 324.37

이름 및 동의어

Isobavachalcone20784-50-3CorylifolininIsobacachalcone(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-oneZWO2SC993A2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalconeCHEBI:28106DTXSID601317123(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-oneRefChem:40687DTXCID001746940

이름 더 보기

이소바찰코네아이소바바찰콘CS-446IsobawachalconeIsobavachalcone-RMIsobavachalcone (Standard)Isobavachalcone/CorylifolininCorylifolinin(Isobavachalcone)Isobavachalcone, Akt inhibitor

4-HydroxyisocordoinMFCD00902090(E)-1-(2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-oneCorylifolinin;Isobacachalcone(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one54676-49-22-Propen-1-one, 1-[2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-

데이터베이스 식별자

CAS: 20784-50-3、54676-49-2
PubChem CID: 5281255
DTXSID: DTXSID601317123
ChEMBL: CHEMBL253467
ChEBI: CHEBI:28106
UNII: ZWO2SC993A
Nikkaji: J1.041.729E、J19.902H

물성

구조 계산 물성

XLogP: 5.1
극성 표면적: 77.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 24
형식 전하: 0
복잡도: 470

실험 및 물리화학적 성질

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Chalcones and dihydrochalcones [PK1212]

물리화학적 성질

녹는점: 156.8 · 156.8-157.8 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
끓는 점: 549 · 549.0±50.0 °C(Predicted)
밀도: 1.243 · 1.243±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
용해도: DMSO에 용해됨
산도 계수 (pKa): 7.99 · 7.99±0.40(Predicted)
물리적 상태: 노란색 오일.
색상: 노란색-주황색
화장품 원료 기능: 피부 컨디셔닝
InChI: InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
InChIKey: DUWPGRAKHMEPCM-IZZDOVSWSA-N
SMILES: C(C1=CC=C(O)C(C/C=C(/C)\C)=C1O)(=O)/C=C/C1=CC=C(O)C=C1

안전 및 규제

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Isobavachalcone is an inhibitor of platelet aggregation.

상·하류 제품 정보

상류 원료

2-Propen-1-one, 1-[2,4-bis(methoxymethoxy)-3-(3-methyl-2-buten-1-yl)phenyl]-3-[4-(methoxymethoxy)phenyl]-, (2E)-메틸알콜 물 염산

공급사50 곳

北京华美互利生物化工010-56205725 · [email protected]

成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

成都曼思特生物科技有限公司18010516991 · [email protected]

南京普怡生物科技有限公司13814510036 · [email protected]

추가 설명

정의ChEBI: A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'.

연결된 노트

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